1-(4-methoxyphenyl)-2,2-dimethyl-N-[(1r,4r)-4-hydroxycyclohexyl]cyclopropane-1-carboxamide

• ChemBase编号: 483967
• 分子式: C19H27NO3
• 平均质量: 317.42258
• 单一同位素质量: 317.19909373
• SMILES: C1(C(C1)(C)C)(C(=O)N[C@@H]1CC[C@H](CC1)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1(C)C)C(=O)N[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C19H27NO3/c1-18(2)12-19(18,13-4-10-16(23-3)11-5-13)17(22)20-14-6-8-15(21)9-7-14/h4-5,10-11,14-15,21H,6-9,12H2,1-3H3,(H,20,22)/t14-,15-,19?
• InChIKey: VGNRFIYPVNVVAN-VNHLFDKOSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-2,2-dimethyl-N-[(1r,4r)-4-hydroxycyclohexyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-methoxyphenyl)-2,2-dimethyl-N-[(1r,4r)-4-hydroxycyclohexyl]cyclopropane-1-carboxamide
• 别名: N-(trans-4-hydroxycyclohexyl)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.05513
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5049489
• LogD (pH = 7.4): 2.504949
• Log P: 2.504949
• 摩尔折射率: 89.5284 cm^3
• 极化性: 35.31017 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.24
• LOG S: -3.43
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4