(1R,3S)-3-{cyclopropyl[(4-hydroxyphenyl)methyl]carbamoyl}cyclopentane-1-carboxylic acid

• ChemBase编号: 573705
• 分子式: C17H21NO4
• 平均质量: 303.35294
• 单一同位素质量: 303.14705816
• SMILES: C(=O)(N(C1CC1)Cc1ccc(cc1)O)[C@@H]1C[C@H](C(=O)O)CC1
• Canonical SMILES: OC(=O)[C@@H]1CC[C@@H](C1)C(=O)N(C1CC1)Cc1ccc(cc1)O
• InChI: InChI=1S/C17H21NO4/c19-15-7-1-11(2-8-15)10-18(14-5-6-14)16(20)12-3-4-13(9-12)17(21)22/h1-2,7-8,12-14,19H,3-6,9-10H2,(H,21,22)/t12-,13+/m0/s1
• InChIKey: CPUBPRPLPZMWTG-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-{cyclopropyl[(4-hydroxyphenyl)methyl]carbamoyl}cyclopentane-1-carboxylic acid
• IUPAC传统名: (1R,3S)-3-{cyclopropyl[(4-hydroxyphenyl)methyl]carbamoyl}cyclopentane-1-carboxylic acid
• 别名: (1R*,3S*)-3-{[cyclopropyl(4-hydroxybenzyl)amino]carbonyl}cyclopentanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2980494
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9687958
• LogD (pH = 7.4): -0.7727067
• Log P: 2.1952143
• 摩尔折射率: 80.9051 cm^3
• 极化性: 31.47658 Å^3
• 极化表面积: 77.84 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: 4
• 质子供体: 2
• Log P: 0.84
• LOG S: -1.55
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 5