(3S,5S)-5-[(pyridin-3-ylmethyl)carbamoyl]-1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 448543
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: C1(C(C1C(=O)N1C[C@@H](C(=O)NCc2cnccc2)C[C@@H](C1)C(=O)O)(C)C)(C)C
• Canonical SMILES: O=C([C@H]1C[C@@H](CN(C1)C(=O)C1C(C1(C)C)(C)C)C(=O)O)NCc1cccnc1
• InChI: InChI=1S/C21H29N3O4/c1-20(2)16(21(20,3)4)18(26)24-11-14(8-15(12-24)19(27)28)17(25)23-10-13-6-5-7-22-9-13/h5-7,9,14-16H,8,10-12H2,1-4H3,(H,23,25)(H,27,28)/t14-,15-/m0/s1
• InChIKey: KQICOSPPUSEVPB-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-5-[(pyridin-3-ylmethyl)carbamoyl]-1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5S)-5-[(pyridin-3-ylmethyl)carbamoyl]-1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidine-3-carboxylic acid
• 别名: (3S*,5S*)-5-{[(3-pyridinylmethyl)amino]carbonyl}-1-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1272273
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.37372947
• LogD (pH = 7.4): -2.0478735
• Log P: -0.04147896
• 摩尔折射率: 103.1943 cm^3
• 极化性: 40.40025 Å^3
• 极化表面积: 99.6 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: 5
• 质子供体: 2
• Log P: 1.06
• LOG S: -1.63
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 5