(2S,4R)-N-(1-benzothiophen-2-ylmethyl)-1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-N-methyl-4-(pyrimidin-2-ylsulfanyl)pyrrolidine-2-carboxamide

• ChemBase编号: 419609
• 分子式: C29H34N4OS2
• 平均质量: 518.73646
• 单一同位素质量: 518.21740373
• SMILES: N1([C@H](C(=O)N(Cc2sc3c(c2)cccc3)C)C[C@H](C1)Sc1ncccn1)CC1=CC[C@@H]2C([C@H]1C2)(C)C
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1CC1=CC[C@H]2C[C@@H]1C2(C)C)Sc1ncccn1)N(Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C29H34N4OS2/c1-29(2)21-10-9-20(24(29)14-21)16-33-18-23(36-28-30-11-6-12-31-28)15-25(33)27(34)32(3)17-22-13-19-7-4-5-8-26(19)35-22/h4-9,11-13,21,23-25H,10,14-18H2,1-3H3/t21-,23+,24-,25-/m0/s1
• InChIKey: SSGSUVLYPHBJKB-VHXCZSFDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-(1-benzothiophen-2-ylmethyl)-1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-N-methyl-4-(pyrimidin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-(1-benzothiophen-2-ylmethyl)-1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-N-methyl-4-(pyrimidin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• 别名: (4R)-N-(1-benzothien-2-ylmethyl)-1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-N-methyl-4-(2-pyrimidinylthio)-L-prolinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2214537
• LogD (pH = 7.4): 4.8269396
• Log P: 5.140829
• 摩尔折射率: 149.6063 cm^3
• 极化性: 59.00387 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 6.06
• LOG S: -5.93
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7