(1R,3S)-3-{[(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)carbamoyl}cyclopentane-1-carboxylic acid

• ChemBase编号: 738800
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: N(C(=O)[C@@H]1C[C@H](C(=O)O)CC1)(Cc1sc(cc1)C)Cc1ccncc1
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)[C@H]1CC[C@H](C1)C(=O)O)Cc1ccncc1
• InChI: InChI=1S/C19H22N2O3S/c1-13-2-5-17(25-13)12-21(11-14-6-8-20-9-7-14)18(22)15-3-4-16(10-15)19(23)24/h2,5-9,15-16H,3-4,10-12H2,1H3,(H,23,24)/t15-,16+/m0/s1
• InChIKey: KWZFFMDQIWCDEI-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-{[(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)carbamoyl}cyclopentane-1-carboxylic acid
• IUPAC传统名: (1R,3S)-3-{[(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)carbamoyl}cyclopentane-1-carboxylic acid
• 别名: (1R*,3S*)-3-{[[(5-methyl-2-thienyl)methyl](pyridin-4-ylmethyl)amino]carbonyl}cyclopentanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.403956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0443895
• LogD (pH = 7.4): 0.37093246
• Log P: 2.3006165
• 摩尔折射率: 96.1149 cm^3
• 极化性: 37.025528 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -1.87
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 6