(3S,4S)-1-[2-(methylamino)pyridine-4-carbonyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 463618
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: N1(C(=O)c2cc(ncc2)NC)C[C@H]([C@@H](C1)C(C)C)C(=O)O
• Canonical SMILES: CNc1nccc(c1)C(=O)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)14(19)10-4-5-17-13(6-10)16-3/h4-6,9,11-12H,7-8H2,1-3H3,(H,16,17)(H,20,21)/t11-,12+/m0/s1
• InChIKey: UYSSDAGNKKCAQQ-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8707082
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6079609
• LogD (pH = 7.4): -2.1659229
• Log P: -0.12068429
• 摩尔折射率: 80.5283 cm^3
• 极化性: 29.804241 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: 0.84
• LOG S: -2.04
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 4