(3S,4S)-4-cyclopropyl-1-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 865901
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CN(Cc1cnccc1)C)C1CC1)C(=O)O
• Canonical SMILES: CN(CC(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)Cc1cccnc1
• InChI: InChI=1S/C17H23N3O3/c1-19(8-12-3-2-6-18-7-12)11-16(21)20-9-14(13-4-5-13)15(10-20)17(22)23/h2-3,6-7,13-15H,4-5,8-11H2,1H3,(H,22,23)/t14-,15+/m0/s1
• InChIKey: ZYGIGNOIVIOZET-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[N-methyl-N-(3-pyridinylmethyl)glycyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9555902
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.264705
• LogD (pH = 7.4): -2.8362331
• Log P: -2.2719076
• 摩尔折射率: 85.5899 cm^3
• 极化性: 33.33512 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.77
• LOG S: -0.87
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 6