(1R,2R)-N-cyclopropyl-N-[(5-methylthiophen-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide

• ChemBase编号: 320948
• 分子式: C19H21NOS
• 平均质量: 311.44114
• 单一同位素质量: 311.1343853
• SMILES: [C@H]1(C(=O)N(C2CC2)Cc2sc(cc2)C)[C@@H](C1)c1ccccc1
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)C1CC1
• InChI: InChI=1S/C19H21NOS/c1-13-7-10-16(22-13)12-20(15-8-9-15)19(21)18-11-17(18)14-5-3-2-4-6-14/h2-7,10,15,17-18H,8-9,11-12H2,1H3/t17-,18+/m0/s1
• InChIKey: JNLPWBKIODPZFY-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R)-N-cyclopropyl-N-[(5-methylthiophen-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide
• IUPAC传统名: (1R,2R)-N-cyclopropyl-N-[(5-methylthiophen-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide
• 别名: (1R*,2R*)-N-cyclopropyl-N-[(5-methyl-2-thienyl)methyl]-2-phenylcyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.3664627
• LogD (pH = 7.4): 4.3664627
• Log P: 4.3664627
• 摩尔折射率: 90.0721 cm^3
• 极化性: 34.814793 Å^3
• 极化表面积: 20.31 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: 1
• 质子供体: 0
• Log P: 3.4
• LOG S: -4.38
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 5