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

• ChemBase编号: 864714
• 分子式: C17H22ClNO4
• 平均质量: 339.81388
• 单一同位素质量: 339.12373587
• SMILES: C(=O)([C@@H]1C[C@H](C(=O)O)CC1)N(CCCOc1ccc(Cl)cc1)C
• Canonical SMILES: OC(=O)[C@@H]1CC[C@@H](C1)C(=O)N(CCCOc1ccc(cc1)Cl)C
• InChI: InChI=1S/C17H22ClNO4/c1-19(16(20)12-3-4-13(11-12)17(21)22)9-2-10-23-15-7-5-14(18)6-8-15/h5-8,12-13H,2-4,9-11H2,1H3,(H,21,22)/t12-,13+/m0/s1
• InChIKey: QHLZHRBVPBGANG-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.4055266
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4903055
• LogD (pH = 7.4): -0.26694325
• Log P: 2.6167958
• 摩尔折射率: 87.3228 cm^3
• 极化性: 34.170727 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.7
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 7