N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 831420
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N(C(=O)C1NCC2(C1)CCNCC2)(Cc1c(OC)cccc1)C1CC1
• Canonical SMILES: COc1ccccc1CN(C(=O)C1NCC2(C1)CCNCC2)C1CC1
• InChI: InChI=1S/C20H29N3O2/c1-25-18-5-3-2-4-15(18)13-23(16-6-7-16)19(24)17-12-20(14-22-17)8-10-21-11-9-20/h2-5,16-17,21-22H,6-14H2,1H3
• InChIKey: QFHFQHHGQVHQKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-cyclopropyl-N-(2-methoxybenzyl)-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.2644286
• LogD (pH = 7.4): -4.0014687
• Log P: 1.178664
• 摩尔折射率: 98.0668 cm^3
• 极化性: 38.85874 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.6
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5