2-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 670991
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: N1(C(C(=O)NCc2cc(c(c(c2)OC)OC)OC)CC2(C1)CCNCC2)C
• Canonical SMILES: COc1cc(CNC(=O)C2CC3(CN2C)CCNCC3)cc(c1OC)OC
• InChI: InChI=1S/C20H31N3O4/c1-23-13-20(5-7-21-8-6-20)11-15(23)19(24)22-12-14-9-16(25-2)18(27-4)17(10-14)26-3/h9-10,15,21H,5-8,11-13H2,1-4H3,(H,22,24)
• InChIKey: YNPFILIHMFAAIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: 2-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: 2-methyl-N-(3,4,5-trimethoxybenzyl)-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.065324
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.3422346
• LogD (pH = 7.4): -3.0927832
• Log P: 0.5571287
• 摩尔折射率: 104.18 cm^3
• 极化性: 40.94999 Å^3

Provided by Chembridge

• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2
• Log P: 0.31
• LOG S: -3.53