(1R,2R)-2-phenyl-N-propyl-N-(pyridin-3-ylmethyl)cyclopropane-1-carboxamide

• ChemBase编号: 533631
• 分子式: C19H22N2O
• 平均质量: 294.39078
• 单一同位素质量: 294.17321333
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)C(=O)N(Cc1cnccc1)CCC
• Canonical SMILES: CCCN(C(=O)[C@@H]1C[C@H]1c1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C19H22N2O/c1-2-11-21(14-15-7-6-10-20-13-15)19(22)18-12-17(18)16-8-4-3-5-9-16/h3-10,13,17-18H,2,11-12,14H2,1H3/t17-,18+/m0/s1
• InChIKey: JPJWVEWNGMQYEU-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R)-2-phenyl-N-propyl-N-(pyridin-3-ylmethyl)cyclopropane-1-carboxamide
• IUPAC传统名: (1R,2R)-2-phenyl-N-propyl-N-(pyridin-3-ylmethyl)cyclopropane-1-carboxamide
• 别名: (1R*,2R*)-2-phenyl-N-propyl-N-(pyridin-3-ylmethyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9315393
• LogD (pH = 7.4): 3.0028045
• Log P: 3.0038142
• 摩尔折射率: 88.0304 cm^3
• 极化性: 34.248734 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.44
• LOG S: -2.13
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6