7-[(2,3-dimethoxyphenyl)methyl]-2-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 484739
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: c1(C(=O)N2CC3(CN(Cc4c(c(OC)ccc4)OC)CCC3)CC2)c(cc([nH]1)C)C
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1)CCN(C2)C(=O)c1[nH]c(cc1C)C
• InChI: InChI=1S/C24H33N3O3/c1-17-13-18(2)25-21(17)23(28)27-12-10-24(16-27)9-6-11-26(15-24)14-19-7-5-8-20(29-3)22(19)30-4/h5,7-8,13,25H,6,9-12,14-16H2,1-4H3
• InChIKey: FIUMEAGAWGOHFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-dimethoxyphenyl)methyl]-2-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2,3-dimethoxyphenyl)methyl]-2-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(2,3-dimethoxybenzyl)-2-[(3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 15.077256
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34890133
• LogD (pH = 7.4): 2.122298
• Log P: 2.941019
• 摩尔折射率: 120.0776 cm^3
• 极化性: 45.67083 Å^3
• 极化表面积: 57.8 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: 4
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.99
• 极化表面积: 57.8 Å^2
• 可自由旋转的化学键: 3