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

• ChemBase编号: 670018
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: C12(N(CCN(C1)Cc1cc(OC)ccc1)C)CCN(C(=O)CC2)CCOC
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H33N3O3/c1-22-11-12-23(16-18-5-4-6-19(15-18)27-3)17-21(22)8-7-20(25)24(10-9-21)13-14-26-2/h4-6,15H,7-14,16-17H2,1-3H3
• InChIKey: DBVOQVZTSFIAMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-methoxyethyl)-4-[(3-methoxyphenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(2-methoxyethyl)-4-[(3-methoxyphenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(3-methoxybenzyl)-9-(2-methoxyethyl)-1-methyl-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): -2.068969
• LogD (pH = 7.4): -0.42421496
• Log P: 1.0731528
• 摩尔折射率: 107.7683 cm^3
• 极化性: 42.12022 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.96
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6