(1R,3S)-3-[ethyl({2-[(4-methylphenyl)sulfanyl]ethyl})carbamoyl]cyclopentane-1-carboxylic acid

• ChemBase编号: 790963
• 分子式: C18H25NO3S
• 平均质量: 335.461
• 单一同位素质量: 335.15551467
• SMILES: C(=O)([C@@H]1C[C@H](C(=O)O)CC1)N(CCSc1ccc(cc1)C)CC
• Canonical SMILES: CCN(C(=O)[C@H]1CC[C@H](C1)C(=O)O)CCSc1ccc(cc1)C
• InChI: InChI=1S/C18H25NO3S/c1-3-19(10-11-23-16-8-4-13(2)5-9-16)17(20)14-6-7-15(12-14)18(21)22/h4-5,8-9,14-15H,3,6-7,10-12H2,1-2H3,(H,21,22)/t14-,15+/m0/s1
• InChIKey: QRKAHAAAZJSKBL-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-[ethyl({2-[(4-methylphenyl)sulfanyl]ethyl})carbamoyl]cyclopentane-1-carboxylic acid
• IUPAC传统名: (1R,3S)-3-[ethyl({2-[(4-methylphenyl)sulfanyl]ethyl})carbamoyl]cyclopentane-1-carboxylic acid
• 别名: (1R*,3S*)-3-[(ethyl{2-[(4-methylphenyl)thio]ethyl}amino)carbonyl]cyclopentanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.393614
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2117407
• LogD (pH = 7.4): 0.456303
• Log P: 3.3492239
• 摩尔折射率: 93.9413 cm^3
• 极化性: 36.38596 Å^3
• 极化表面积: 57.61 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: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.13
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 7