8-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1-methyl-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 717501
• 分子式: C23H27ClN4O4
• 平均质量: 458.93788
• 单一同位素质量: 458.17208304
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(c(c(cc1)OC)OC)Cl)CC2)C)Cc1cnccc1
• Canonical SMILES: COc1c(OC)ccc(c1Cl)CN1CCC2(CC1)N(C)C(=O)N(C2=O)Cc1cccnc1
• InChI: InChI=1S/C23H27ClN4O4/c1-26-22(30)28(14-16-5-4-10-25-13-16)21(29)23(26)8-11-27(12-9-23)15-17-6-7-18(31-2)20(32-3)19(17)24/h4-7,10,13H,8-9,11-12,14-15H2,1-3H3
• InChIKey: VUDYTOZFAATWJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1-methyl-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1-methyl-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2-chloro-3,4-dimethoxybenzyl)-1-methyl-3-(3-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.35542
• LogD (pH = 7.4): 1.3782991
• Log P: 1.7720609
• 摩尔折射率: 121.1299 cm^3
• 极化性: 46.895576 Å^3
• 极化表面积: 75.21 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: 6
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.77
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 4