(2S,4S,5R)-1-methyl-4-(4-methyl-1,4-diazepane-1-carbonyl)-2-(2-methylpropyl)-5-(pyridin-3-yl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 708062
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: [C@]1(N([C@H]([C@@H](C(=O)N2CCN(CCC2)C)C1)c1cnccc1)C)(C(=O)O)CC(C)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)[C@H]1C[C@@](N([C@H]1c1cccnc1)C)(CC(C)C)C(=O)O
• InChI: InChI=1S/C22H34N4O3/c1-16(2)13-22(21(28)29)14-18(19(25(22)4)17-7-5-8-23-15-17)20(27)26-10-6-9-24(3)11-12-26/h5,7-8,15-16,18-19H,6,9-14H2,1-4H3,(H,28,29)/t18-,19-,22-/m0/s1
• InChIKey: BSCARYFITFGMEG-IPJJNNNSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4863768
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.6758103
• LogD (pH = 7.4): -1.9184165
• Log P: -1.3222097
• 摩尔折射率: 112.4888 cm^3
• 极化性: 44.05205 Å^3
• 极化表面积: 76.98 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: 6
• 质子供体: 1
• Log P: 1.73
• LOG S: -4.38
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 5