(3S,5S)-1-(2,3-dihydro-1H-inden-2-yl)-5-[(pyridin-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase编号: 593994
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(C2Cc3c(C2)cccc3)C[C@@H](C(=O)O)C[C@H](C(=O)NCc2ncccc2)C1
• Canonical SMILES: O=C([C@@H]1CN(C[C@H](C1)C(=O)O)C1Cc2c(C1)cccc2)NCc1ccccn1
• InChI: InChI=1S/C22H25N3O3/c26-21(24-12-19-7-3-4-8-23-19)17-9-18(22(27)28)14-25(13-17)20-10-15-5-1-2-6-16(15)11-20/h1-8,17-18,20H,9-14H2,(H,24,26)(H,27,28)/t17-,18-/m0/s1
• InChIKey: MJDBYLARDULYGA-ROUUACIJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9786632
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8423144
• LogD (pH = 7.4): -0.8163048
• Log P: -0.8162805
• 摩尔折射率: 105.3017 cm^3
• 极化性: 40.91345 Å^3
• 极化表面积: 82.53 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: 1.49
• LOG S: -1.94
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5