(3R,4S)-3-[3-(1H-1,3-benzodiazol-2-yl)propanamido]-4-cyclopropyl-N,N-dimethylpyrrolidine-1-carboxamide

• ChemBase编号: 631696
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: N1(C(=O)N(C)C)C[C@@H]([C@H](C1)NC(=O)CCc1nc2c([nH]1)cccc2)C1CC1
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)C(=O)N(C)C)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H27N5O2/c1-24(2)20(27)25-11-14(13-7-8-13)17(12-25)23-19(26)10-9-18-21-15-5-3-4-6-16(15)22-18/h3-6,13-14,17H,7-12H2,1-2H3,(H,21,22)(H,23,26)/t14-,17+/m1/s1
• InChIKey: UUYWVHHGDDRDJK-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-3-[3-(1H-1,3-benzodiazol-2-yl)propanamido]-4-cyclopropyl-N,N-dimethylpyrrolidine-1-carboxamide
• IUPAC传统名: (3R,4S)-3-[3-(1H-1,3-benzodiazol-2-yl)propanamido]-4-cyclopropyl-N,N-dimethylpyrrolidine-1-carboxamide
• 别名: (3R*,4S*)-3-{[3-(1H-benzimidazol-2-yl)propanoyl]amino}-4-cyclopropyl-N,N-dimethylpyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.824194
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4452017
• LogD (pH = 7.4): 0.6748961
• Log P: 0.6788977
• 摩尔折射率: 102.1122 cm^3
• 极化性: 40.67714 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.47
• LOG S: -3.15
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 5