(1R,2R)-N-[2-(dimethylamino)ethyl]-2-phenyl-N-(thiophen-3-ylmethyl)cyclopropane-1-carboxamide

• ChemBase编号: 391642
• 分子式: C19H24N2OS
• 平均质量: 328.47166
• 单一同位素质量: 328.1609344
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)C(=O)N(Cc1cscc1)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)[C@@H]1C[C@H]1c1ccccc1)Cc1cscc1)C
• InChI: InChI=1S/C19H24N2OS/c1-20(2)9-10-21(13-15-8-11-23-14-15)19(22)18-12-17(18)16-6-4-3-5-7-16/h3-8,11,14,17-18H,9-10,12-13H2,1-2H3/t17-,18+/m0/s1
• InChIKey: WANFEMRKXNELMV-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R)-N-[2-(dimethylamino)ethyl]-2-phenyl-N-(thiophen-3-ylmethyl)cyclopropane-1-carboxamide
• IUPAC传统名: (1R,2R)-N-[2-(dimethylamino)ethyl]-2-phenyl-N-(thiophen-3-ylmethyl)cyclopropane-1-carboxamide
• 别名: (1R*,2R*)-N-[2-(dimethylamino)ethyl]-2-phenyl-N-(3-thienylmethyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.28699005
• LogD (pH = 7.4): 2.0423822
• Log P: 3.1412427
• 摩尔折射率: 96.0396 cm^3
• 极化性: 37.150524 Å^3
• 极化表面积: 23.55 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: 0
• Log P: 3.24
• LOG S: -4.36
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7