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

• ChemBase编号: 378803
• 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(ccc1OC)cccc2
• Canonical SMILES: COc1ccc2c(c1CN1C[C@H](C[C@H]1C(=O)Nc1ccc3c(c1)Nc1ccccc1CC3)Sc1ncccn1)cccc2
• InChI: InChI=1S/C35H33N5O2S/c1-42-33-16-14-23-7-2-4-9-28(23)29(33)22-40-21-27(43-35-36-17-6-18-37-35)20-32(40)34(41)38-26-15-13-25-12-11-24-8-3-5-10-30(24)39-31(25)19-26/h2-10,13-19,27,32,39H,11-12,20-22H2,1H3,(H,38,41)/t27-,32-/m0/s1
• InChIKey: OKTDPPAPEDNHTA-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-[(2-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-[(2-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-[(2-methoxy-1-naphthyl)methyl]-4-(2-pyrimidinylthio)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.516385
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.951363
• LogD (pH = 7.4): 6.480442
• Log P: 6.721638
• 摩尔折射率: 174.5879 cm^3
• 极化性: 67.43653 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: -7.49
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 6