2-[2-(dimethylamino)ethyl]-9-(5-ethyl-1H-pyrrole-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 482921
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCN(C)C)CC2)[nH]c(cc1)CC
• Canonical SMILES: CCc1ccc([nH]1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCN(C)C
• InChI: InChI=1S/C20H32N4O2/c1-4-16-5-6-17(21-16)19(26)23-11-9-20(10-12-23)8-7-18(25)24(15-20)14-13-22(2)3/h5-6,21H,4,7-15H2,1-3H3
• InChIKey: YWCUMNGQCBNMHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-9-(5-ethyl-1H-pyrrole-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-9-(5-ethyl-1H-pyrrole-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-9-[(5-ethyl-1H-pyrrol-2-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.865973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.958282
• LogD (pH = 7.4): -0.2029683
• Log P: 0.8963951
• 摩尔折射率: 104.421 cm^3
• 极化性: 39.698597 Å^3
• 极化表面积: 59.65 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: 3
• 质子供体: 1
• Log P: -0.06
• LOG S: -3.09
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 5