(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 842007
• 分子式: C25H34N4OS
• 平均质量: 438.62866
• 单一同位素质量: 438.24533273
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(CC2=CC[C@@H]3C([C@H]2C3)(C)C)C1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1CC1=CC[C@H]2C[C@@H]1C2(C)C)Sc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C25H34N4OS/c1-15(2)26-23(30)22-12-18(31-24-27-20-7-5-6-8-21(20)28-24)14-29(22)13-16-9-10-17-11-19(16)25(17,3)4/h5-9,15,17-19,22H,10-14H2,1-4H3,(H,26,30)(H,27,28)/t17-,18+,19-,22-/m0/s1
• InChIKey: PMRCPDQPZMANBY-WEMPKCCASA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-N-isopropylpyrrolidine-2-carboxamide
• 别名: (4R)-4-(1H-benzimidazol-2-ylthio)-1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-N-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.437046
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6199708
• LogD (pH = 7.4): 3.4009128
• Log P: 4.172831
• 摩尔折射率: 127.9137 cm^3
• 极化性: 51.194813 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 5.61
• LOG S: -5.05
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5