(1R,2R)-N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}-2-phenylcyclopropane-1-carboxamide

• ChemBase编号: 508959
• 分子式: C20H23NO2S
• 平均质量: 341.46712
• 单一同位素质量: 341.14494998
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)C(=O)N(Cc1ccc(SC)cc1)CCO
• Canonical SMILES: OCCN(C(=O)[C@@H]1C[C@H]1c1ccccc1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C20H23NO2S/c1-24-17-9-7-15(8-10-17)14-21(11-12-22)20(23)19-13-18(19)16-5-3-2-4-6-16/h2-10,18-19,22H,11-14H2,1H3/t18-,19+/m0/s1
• InChIKey: KVDREMDXRNOIGB-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R)-N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}-2-phenylcyclopropane-1-carboxamide
• IUPAC传统名: (1R,2R)-N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}-2-phenylcyclopropane-1-carboxamide
• 别名: (1R*,2R*)-N-(2-hydroxyethyl)-N-[4-(methylthio)benzyl]-2-phenylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.573558
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2802713
• LogD (pH = 7.4): 3.2802713
• Log P: 3.2802713
• 摩尔折射率: 99.9659 cm^3
• 极化性: 38.79978 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.41
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 7