(1R,3S)-3-{[3-(4-methylbenzenesulfonamido)propyl]carbamoyl}cyclopentane-1-carboxylic acid

• ChemBase编号: 746257
• 分子式: C17H24N2O5S
• 平均质量: 368.44786
• 单一同位素质量: 368.14059288
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCCNC(=O)[C@@H]1C[C@H](C(=O)O)CC1
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)NCCCNC(=O)[C@H]1CC[C@H](C1)C(=O)O
• InChI: InChI=1S/C17H24N2O5S/c1-12-3-7-15(8-4-12)25(23,24)19-10-2-9-18-16(20)13-5-6-14(11-13)17(21)22/h3-4,7-8,13-14,19H,2,5-6,9-11H2,1H3,(H,18,20)(H,21,22)/t13-,14+/m0/s1
• InChIKey: KFBCLYZXXARWBL-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-{[3-(4-methylbenzenesulfonamido)propyl]carbamoyl}cyclopentane-1-carboxylic acid
• IUPAC传统名: (1R,3S)-3-{[3-(4-methylbenzenesulfonamido)propyl]carbamoyl}cyclopentane-1-carboxylic acid
• 别名: (1R*,3S*)-3-{[(3-{[(4-methylphenyl)sulfonyl]amino}propyl)amino]carbonyl}cyclopentanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.427853
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.18392684
• LogD (pH = 7.4): -1.5768831
• Log P: 1.2898747
• 摩尔折射率: 93.2539 cm^3
• 极化性: 36.854126 Å^3
• 极化表面积: 112.57 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: 3
• Log P: 0.87
• LOG S: -2.63
• 极化表面积: 112.57 Å^2
• 可自由旋转的化学键: 7