(2S,4S)-4-amino-N-methyl-1-{2-[(4-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetyl}pyrrolidine-2-carboxamide

• ChemBase编号: 531802
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)N)C(=O)COCc1nc2c([nH]1)cccc2C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)COCc1nc2c([nH]1)cccc2C)N
• InChI: InChI=1S/C17H23N5O3/c1-10-4-3-5-12-16(10)21-14(20-12)8-25-9-15(23)22-7-11(18)6-13(22)17(24)19-2/h3-5,11,13H,6-9,18H2,1-2H3,(H,19,24)(H,20,21)/t11-,13-/m0/s1
• InChIKey: VYGCRLCXZREVRO-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-methyl-1-{2-[(4-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-methyl-1-{2-[(4-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetyl}pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-methyl-1-{[(4-methyl-1H-benzimidazol-2-yl)methoxy]acetyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 11.70298
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.9810808
• LogD (pH = 7.4): -2.6418445
• Log P: -0.9018475
• 摩尔折射率: 91.6692 cm^3
• 极化性: 36.893013 Å^3
• 极化表面积: 113.34 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: 5
• 质子供体: 3
• Log P: 0.25
• LOG S: -3.24
• 极化表面积: 113.34 Å^2
• 可自由旋转的化学键: 5