2-ethyl-9-(2-methyl-1H-pyrrole-3-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecane

• ChemBase编号: 755101
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: c1(C(=O)N2CCC3(CC(CN(C3)CC)c3ccccc3)CC2)c([nH]cc1)C
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)C(=O)c1cc[nH]c1C)c1ccccc1
• InChI: InChI=1S/C23H31N3O/c1-3-25-16-20(19-7-5-4-6-8-19)15-23(17-25)10-13-26(14-11-23)22(27)21-9-12-24-18(21)2/h4-9,12,20,24H,3,10-11,13-17H2,1-2H3
• InChIKey: DKGZQMXIDCMPSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-(2-methyl-1H-pyrrole-3-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 2-ethyl-9-(2-methyl-1H-pyrrole-3-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 2-ethyl-9-[(2-methyl-1H-pyrrol-3-yl)carbonyl]-4-phenyl-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 15.022336
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.16579531
• LogD (pH = 7.4): 1.0386732
• Log P: 3.242712
• 摩尔折射率: 111.6901 cm^3
• 极化性: 42.493393 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: 2.8
• LOG S: -4.26
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3