(3S,4S)-1-[4-(methylcarbamoyl)pyridin-2-yl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 587225
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: [C@@H]1([C@@H](CN(C1)c1cc(C(=O)NC)ccn1)C(C)C)C(=O)O
• Canonical SMILES: CNC(=O)c1ccnc(c1)N1C[C@H]([C@@H](C1)C(C)C)C(=O)O
• InChI: InChI=1S/C15H21N3O3/c1-9(2)11-7-18(8-12(11)15(20)21)13-6-10(4-5-17-13)14(19)16-3/h4-6,9,11-12H,7-8H2,1-3H3,(H,16,19)(H,20,21)/t11-,12+/m0/s1
• InChIKey: RCTGSEUVLXEABB-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[4-(methylcarbamoyl)pyridin-2-yl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-isopropyl-1-[4-(methylcarbamoyl)pyridin-2-yl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-isopropyl-1-{4-[(methylamino)carbonyl]-2-pyridinyl}-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8385782
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.19485766
• LogD (pH = 7.4): -1.7685361
• Log P: 0.39415416
• 摩尔折射率: 79.8664 cm^3
• 极化性: 29.803654 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.2
• LOG S: -1.61
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 4