N-[(3-chlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]spiro[2.2]pentane-1-carboxamide

• ChemBase编号: 655320
• 分子式: C21H22ClNO2
• 平均质量: 355.85788
• 单一同位素质量: 355.13390663
• SMILES: C12(C(C(=O)N(Cc3cc(Cl)ccc3)Cc3ccc(cc3)OC)C1)CC2
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)C1CC21CC2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H22ClNO2/c1-25-18-7-5-15(6-8-18)13-23(14-16-3-2-4-17(22)11-16)20(24)19-12-21(19)9-10-21/h2-8,11,19H,9-10,12-14H2,1H3
• InChIKey: ACGNYRWOWVARHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]spiro[2.2]pentane-1-carboxamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]spiro[2.2]pentane-1-carboxamide
• 别名: N-(3-chlorobenzyl)-N-(4-methoxybenzyl)spiro[2.2]pentane-1-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.21552
• LogD (pH = 7.4): 4.21552
• Log P: 4.21552
• 摩尔折射率: 99.3732 cm^3
• 极化性: 38.77708 Å^3
• 极化表面积: 29.54 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: 4.02
• LOG S: -5.23
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6