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

• ChemBase编号: 706945
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: C12(C(=O)N(Cc3c(c(OC)ccc3)OC)CCC2)CN(Cc2nc(ccc2)C)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1=O)CCN(C2)Cc1cccc(n1)C
• InChI: InChI=1S/C24H31N3O3/c1-18-7-4-9-20(25-18)16-26-14-12-24(17-26)11-6-13-27(23(24)28)15-19-8-5-10-21(29-2)22(19)30-3/h4-5,7-10H,6,11-17H2,1-3H3
• InChIKey: KVGTYLXUCQBRJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5776438
• LogD (pH = 7.4): 1.1784865
• Log P: 2.2708519
• 摩尔折射率: 116.665 cm^3
• 极化性: 45.51229 Å^3
• 极化表面积: 54.9 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: 2.25
• LOG S: -2.93
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 4