(2S,4S,5R)-4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1-methyl-2-(2-methylpropyl)-5-(pyridin-3-yl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 638314
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: [C@]1(N([C@H]([C@@H](C(=O)N2CCC(CC2)CO)C1)c1cnccc1)C)(C(=O)O)CC(C)C
• Canonical SMILES: OCC1CCN(CC1)C(=O)[C@H]1C[C@@](N([C@H]1c1cccnc1)C)(CC(C)C)C(=O)O
• InChI: InChI=1S/C22H33N3O4/c1-15(2)11-22(21(28)29)12-18(19(24(22)3)17-5-4-8-23-13-17)20(27)25-9-6-16(14-26)7-10-25/h4-5,8,13,15-16,18-19,26H,6-7,9-12,14H2,1-3H3,(H,28,29)/t18-,19-,22-/m0/s1
• InChIKey: SASFEOLZPQLKBU-IPJJNNNSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1-methyl-2-(2-methylpropyl)-5-(pyridin-3-yl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1-methyl-2-(2-methylpropyl)-5-(pyridin-3-yl)pyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-4-{[4-(hydroxymethyl)piperidin-1-yl]carbonyl}-2-isobutyl-1-methyl-5-pyridin-3-ylpyrrolidine-2-carboxylic acid

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 1.28
• LOG S: -4.0
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6

JChem

• LogD (pH = 5.5): -1.3945833
• LogD (pH = 7.4): -1.3942114
• Log P: -1.3938755
• 摩尔折射率: 110.1156 cm^3
• 极化性: 43.159367 Å^3
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 1.4834341
• 质子受体: 6
• 质子供体: 2