N-[(3R,4S)-1-cyclohexyl-4-cyclopropylpyrrolidin-3-yl]-3-(pyridin-2-yl)propanamide

• ChemBase编号: 785034
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)CCc1ncccc1)C1CC1)C1CCCCC1
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)C1CCCCC1)CCc1ccccn1
• InChI: InChI=1S/C21H31N3O/c25-21(12-11-17-6-4-5-13-22-17)23-20-15-24(14-19(20)16-9-10-16)18-7-2-1-3-8-18/h4-6,13,16,18-20H,1-3,7-12,14-15H2,(H,23,25)/t19-,20+/m1/s1
• InChIKey: CCQWUEKAMPPRSW-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-cyclohexyl-4-cyclopropylpyrrolidin-3-yl]-3-(pyridin-2-yl)propanamide
• IUPAC传统名: N-[(3R,4S)-1-cyclohexyl-4-cyclopropylpyrrolidin-3-yl]-3-(pyridin-2-yl)propanamide
• 别名: N-[(3R*,4S*)-1-cyclohexyl-4-cyclopropyl-3-pyrrolidinyl]-3-(2-pyridinyl)propanamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -2.7
• 极化表面积: 45.23 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.691915
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.862448
• LogD (pH = 7.4): 0.10826428
• Log P: 2.6418421
• 摩尔折射率: 99.4685 cm^3
• 极化性: 39.447792 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6