3,7-dimethyl-11-(2,4,5-trimethoxybenzoyl)-3,7,11-triazaspiro[5.6]dodecane

• ChemBase编号: 320277
• 分子式: C21H33N3O4
• 平均质量: 391.50442
• 单一同位素质量: 391.24710655
• SMILES: c1(C(=O)N2CC3(N(CCC2)C)CCN(CC3)C)c(cc(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(OC)c(cc1C(=O)N1CCCN(C2(C1)CCN(CC2)C)C)OC
• InChI: InChI=1S/C21H33N3O4/c1-22-11-7-21(8-12-22)15-24(10-6-9-23(21)2)20(25)16-13-18(27-4)19(28-5)14-17(16)26-3/h13-14H,6-12,15H2,1-5H3
• InChIKey: YHVPYEHLWGLBHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,7-dimethyl-11-(2,4,5-trimethoxybenzoyl)-3,7,11-triazaspiro[5.6]dodecane
• IUPAC传统名: 3,7-dimethyl-11-(2,4,5-trimethoxybenzoyl)-3,7,11-triazaspiro[5.6]dodecane
• 别名: 3,7-dimethyl-11-(2,4,5-trimethoxybenzoyl)-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.8301678
• LogD (pH = 7.4): -1.177786
• Log P: 0.6558786
• 摩尔折射率: 110.5756 cm^3
• 极化性: 42.57636 Å^3
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.51
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 4