3,7-dimethyl-11-[(2,4,6-trimethoxyphenyl)methyl]-3,7,11-triazaspiro[5.6]dodecane

• ChemBase编号: 527609
• 分子式: C21H35N3O3
• 平均质量: 377.5209
• 单一同位素质量: 377.267842
• SMILES: c1(c(cc(cc1OC)OC)OC)CN1CC2(N(CCC1)C)CCN(CC2)C
• Canonical SMILES: COc1cc(OC)cc(c1CN1CCCN(C2(C1)CCN(CC2)C)C)OC
• InChI: InChI=1S/C21H35N3O3/c1-22-11-7-21(8-12-22)16-24(10-6-9-23(21)2)15-18-19(26-4)13-17(25-3)14-20(18)27-5/h13-14H,6-12,15-16H2,1-5H3
• InChIKey: MORICTOIIATSDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,7-dimethyl-11-[(2,4,6-trimethoxyphenyl)methyl]-3,7,11-triazaspiro[5.6]dodecane
• IUPAC传统名: 3,7-dimethyl-11-[(2,4,6-trimethoxyphenyl)methyl]-3,7,11-triazaspiro[5.6]dodecane
• 别名: 3,7-dimethyl-11-(2,4,6-trimethoxybenzyl)-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): -5.170654
• LogD (pH = 7.4): -2.2875938
• Log P: 1.2992829
• 摩尔折射率: 110.2465 cm^3
• 极化性: 43.09998 Å^3
• 极化表面积: 37.41 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: 6
• 质子供体: 0
• Log P: 2.01
• LOG S: -2.66
• 极化表面积: 37.41 Å^2
• 可自由旋转的化学键: 5