4-[(2,3-dimethoxyphenyl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 626008
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C12(N(CCN(Cc3c(c(OC)ccc3)OC)C1)C)CCN(C(=O)CC2)C
• Canonical SMILES: COc1cccc(c1OC)CN1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C20H31N3O3/c1-21-11-10-20(9-8-18(21)24)15-23(13-12-22(20)2)14-16-6-5-7-17(25-3)19(16)26-4/h5-7H,8-15H2,1-4H3
• InChIKey: RQHMPRJZVNDGBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,3-dimethoxyphenyl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(2,3-dimethoxyphenyl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(2,3-dimethoxybenzyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1252735
• LogD (pH = 7.4): -0.44872952
• Log P: 0.962457
• 摩尔折射率: 103.188 cm^3
• 极化性: 40.26404 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.71
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4