(1R,3S)-3-[(2-methoxyethyl)(pyridin-3-ylmethyl)carbamoyl]cyclopentane-1-carboxylic acid

• ChemBase编号: 844402
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: C(=O)(N(Cc1cnccc1)CCOC)[C@@H]1C[C@H](C(=O)O)CC1
• Canonical SMILES: COCCN(C(=O)[C@H]1CC[C@H](C1)C(=O)O)Cc1cccnc1
• InChI: InChI=1S/C16H22N2O4/c1-22-8-7-18(11-12-3-2-6-17-10-12)15(19)13-4-5-14(9-13)16(20)21/h2-3,6,10,13-14H,4-5,7-9,11H2,1H3,(H,20,21)/t13-,14+/m0/s1
• InChIKey: HGGUDRZRNGBAFU-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-[(2-methoxyethyl)(pyridin-3-ylmethyl)carbamoyl]cyclopentane-1-carboxylic acid
• IUPAC传统名: (1R,3S)-3-[(2-methoxyethyl)(pyridin-3-ylmethyl)carbamoyl]cyclopentane-1-carboxylic acid
• 别名: (1R*,3S*)-3-{[(2-methoxyethyl)(pyridin-3-ylmethyl)amino]carbonyl}cyclopentanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9065511
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6959945
• LogD (pH = 7.4): -2.3187678
• Log P: -0.10355184
• 摩尔折射率: 80.5996 cm^3
• 极化性: 31.410938 Å^3
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.04
• LOG S: -1.48
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 7