(2S,4S)-N-{2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-1-[(4-methoxynaphthalen-1-yl)methyl]-4-(pyrimidin-2-ylsulfanyl)pyrrolidine-2-carboxamide

• ChemBase编号: 430869
• 分子式: C35H33N5O2S
• 平均质量: 587.73382
• 单一同位素质量: 587.23549632
• SMILES: N1([C@H](C(=O)Nc2cc3Nc4c(CCc3cc2)cccc4)C[C@@H](C1)Sc1ncccn1)Cc1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)CN1C[C@H](C[C@H]1C(=O)Nc1ccc2c(c1)Nc1ccccc1CC2)Sc1ncccn1
• InChI: InChI=1S/C35H33N5O2S/c1-42-33-16-14-25(28-8-3-4-9-29(28)33)21-40-22-27(43-35-36-17-6-18-37-35)20-32(40)34(41)38-26-15-13-24-12-11-23-7-2-5-10-30(23)39-31(24)19-26/h2-10,13-19,27,32,39H,11-12,20-22H2,1H3,(H,38,41)/t27-,32-/m0/s1
• InChIKey: KXTIGSHWDBDPJJ-UCGGBYDDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-{2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-1-[(4-methoxynaphthalen-1-yl)methyl]-4-(pyrimidin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-{2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-1-[(4-methoxynaphthalen-1-yl)methyl]-4-(pyrimidin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-(10,11-dihydro-5H-dibenzo[b,f]azepin-3-yl)-1-[(4-methoxy-1-naphthyl)methyl]-4-(2-pyrimidinylthio)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.516391
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.789605
• LogD (pH = 7.4): 6.4009256
• Log P: 6.721638
• 摩尔折射率: 174.5879 cm^3
• 极化性: 67.44017 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 6.48
• LOG S: -8.08
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 6