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

• ChemBase编号: 525579
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: c1(C(=O)N2CC3(CN(Cc4cc(ccc4)C)CCC3)CC2)c(cc([nH]1)C)C
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1[nH]c(cc1C)C
• InChI: InChI=1S/C23H31N3O/c1-17-6-4-7-20(12-17)14-25-10-5-8-23(15-25)9-11-26(16-23)22(27)21-18(2)13-19(3)24-21/h4,6-7,12-13,24H,5,8-11,14-16H2,1-3H3
• InChIKey: ZEESUHZPSMFNSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.077256
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.52054334
• LogD (pH = 7.4): 2.0630822
• Log P: 3.769783
• 摩尔折射率: 112.1924 cm^3
• 极化性: 42.41187 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.04
• LOG S: -5.95
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3