N-[(2-methoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)spiro[2.2]pentane-1-carboxamide

• ChemBase编号: 844777
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: C12(C(C(=O)N(Cc3c(OC)cccc3)Cc3ccncc3)C1)CC2
• Canonical SMILES: COc1ccccc1CN(C(=O)C1CC21CC2)Cc1ccncc1
• InChI: InChI=1S/C20H22N2O2/c1-24-18-5-3-2-4-16(18)14-22(13-15-6-10-21-11-7-15)19(23)17-12-20(17)8-9-20/h2-7,10-11,17H,8-9,12-14H2,1H3
• InChIKey: UCAYYLKZHLTMBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)spiro[2.2]pentane-1-carboxamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)spiro[2.2]pentane-1-carboxamide
• 别名: N-(2-methoxybenzyl)-N-(pyridin-4-ylmethyl)spiro[2.2]pentane-1-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2842023
• LogD (pH = 7.4): 2.3921833
• Log P: 2.393803
• 摩尔折射率: 92.4115 cm^3
• 极化性: 36.018024 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 1.93
• LOG S: -1.9
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6