1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-3-(2-ethyl-1H-1,3-benzodiazol-1-yl)propan-1-one

• ChemBase编号: 559128
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1(c(nc2c1cccc2)CC)CCC(=O)N1C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: CCc1nc2c(n1CCC(=O)N1C[C@@H]([C@H](C1)N)C1CC1)cccc2
• InChI: InChI=1S/C19H26N4O/c1-2-18-21-16-5-3-4-6-17(16)23(18)10-9-19(24)22-11-14(13-7-8-13)15(20)12-22/h3-6,13-15H,2,7-12,20H2,1H3/t14-,15+/m1/s1
• InChIKey: GMYUXUCKTQDYNS-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-3-(2-ethyl-1H-1,3-benzodiazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-3-(2-ethyl-1,3-benzodiazol-1-yl)propan-1-one
• 别名: (3R*,4S*)-4-cyclopropyl-1-[3-(2-ethyl-1H-benzimidazol-1-yl)propanoyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0175235
• LogD (pH = 7.4): -0.43217
• Log P: 1.5605897
• 摩尔折射率: 93.6126 cm^3
• 极化性: 37.954212 Å^3
• 极化表面积: 64.15 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: 1
• Log P: 2.42
• LOG S: -3.65
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 5