2-[(2-chloro-3,4-dimethoxyphenyl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 629276
• 分子式: C18H25ClN2O3
• 平均质量: 352.8557
• 单一同位素质量: 352.15537035
• SMILES: C12(C(=O)N(CCC2)C)CN(Cc2c(c(c(cc2)OC)OC)Cl)CC1
• Canonical SMILES: COc1c(OC)ccc(c1Cl)CN1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C18H25ClN2O3/c1-20-9-4-7-18(17(20)22)8-10-21(12-18)11-13-5-6-14(23-2)16(24-3)15(13)19/h5-6H,4,7-12H2,1-3H3
• InChIKey: XBKMDFOTLXMZGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-chloro-3,4-dimethoxyphenyl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(2-chloro-3,4-dimethoxyphenyl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(2-chloro-3,4-dimethoxybenzyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6207994
• LogD (pH = 7.4): 1.1460251
• Log P: 2.155254
• 摩尔折射率: 94.9448 cm^3
• 极化性: 36.966866 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.81
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4