7-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 370907
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: C12(C(=O)NCCCN1C)CCN(Cc1c(cc(cc1OC)OC)OC)CC2
• Canonical SMILES: COc1cc(OC)cc(c1CN1CCC2(CC1)N(C)CCCNC2=O)OC
• InChI: InChI=1S/C20H31N3O4/c1-22-9-5-8-21-19(24)20(22)6-10-23(11-7-20)14-16-17(26-3)12-15(25-2)13-18(16)27-4/h12-13H,5-11,14H2,1-4H3,(H,21,24)
• InChIKey: IKYDYGUYYGJNMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 7-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 7-methyl-3-(2,4,6-trimethoxybenzyl)-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 13.679515
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9409778
• LogD (pH = 7.4): -0.6466454
• Log P: 0.47973362
• 摩尔折射率: 105.1811 cm^3
• 极化性: 40.94747 Å^3
• 极化表面积: 63.27 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: 1
• Log P: 0.62
• LOG S: -2.48
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 5