N-[2-(4-methoxyphenyl)ethyl]-N-(pyridin-3-ylmethyl)spiro[2.2]pentane-1-carboxamide

• ChemBase编号: 717754
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: C12(C(C1)C(=O)N(Cc1cnccc1)CCc1ccc(cc1)OC)CC2
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)C1CC21CC2)Cc1cccnc1
• InChI: InChI=1S/C21H24N2O2/c1-25-18-6-4-16(5-7-18)8-12-23(15-17-3-2-11-22-14-17)20(24)19-13-21(19)9-10-21/h2-7,11,14,19H,8-10,12-13,15H2,1H3
• InChIKey: XRCJDEZXFXGOBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-N-(pyridin-3-ylmethyl)spiro[2.2]pentane-1-carboxamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-N-(pyridin-3-ylmethyl)spiro[2.2]pentane-1-carboxamide
• 别名: N-[2-(4-methoxyphenyl)ethyl]-N-(pyridin-3-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): 2.6101894
• LogD (pH = 7.4): 2.6814544
• Log P: 2.6824641
• 摩尔折射率: 97.1665 cm^3
• 极化性: 37.86316 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.43
• LOG S: -2.43
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7