N-[(3R,4S)-4-cyclopropyl-1-[3-(methylsulfanyl)propanoyl]pyrrolidin-3-yl]-2-(1H-indol-3-yl)acetamide

• ChemBase编号: 610770
• 分子式: C21H27N3O2S
• 平均质量: 385.52298
• 单一同位素质量: 385.18239812
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)Cc1c[nH]c2c1cccc2)C1CC1)C(=O)CCSC
• Canonical SMILES: CSCCC(=O)N1C[C@@H]([C@H](C1)C1CC1)NC(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H27N3O2S/c1-27-9-8-21(26)24-12-17(14-6-7-14)19(13-24)23-20(25)10-15-11-22-18-5-3-2-4-16(15)18/h2-5,11,14,17,19,22H,6-10,12-13H2,1H3,(H,23,25)/t17-,19+/m1/s1
• InChIKey: RSRPFQMMDNDMNX-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[3-(methylsulfanyl)propanoyl]pyrrolidin-3-yl]-2-(1H-indol-3-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[3-(methylsulfanyl)propanoyl]pyrrolidin-3-yl]-2-(1H-indol-3-yl)acetamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[3-(methylthio)propanoyl]pyrrolidin-3-yl}-2-(1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.543708
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1255589
• LogD (pH = 7.4): 2.125559
• Log P: 2.125559
• 摩尔折射率: 108.8729 cm^3
• 极化性: 43.490078 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.55
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 7