7-[(2,3-dimethoxyphenyl)methyl]-2-(1-methylpiperidin-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 451956
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: C12(C(=O)N(Cc3c(c(OC)ccc3)OC)CCC2)CN(C2CCN(CC2)C)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1=O)CCN(C2)C1CCN(CC1)C
• InChI: InChI=1S/C23H35N3O3/c1-24-13-8-19(9-14-24)26-15-11-23(17-26)10-5-12-25(22(23)27)16-18-6-4-7-20(28-2)21(18)29-3/h4,6-7,19H,5,8-17H2,1-3H3
• InChIKey: MDNUJCMXSOCPMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-dimethoxyphenyl)methyl]-2-(1-methylpiperidin-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2,3-dimethoxyphenyl)methyl]-2-(1-methylpiperidin-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2,3-dimethoxybenzyl)-2-(1-methyl-4-piperidinyl)-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): -3.5695179
• LogD (pH = 7.4): -1.73855
• Log P: 1.5780152
• 摩尔折射率: 115.5911 cm^3
• 极化性: 45.06001 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.37
• LOG S: -4.15
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5