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

• ChemBase编号: 622753
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CC3OCCC3)CC2)[nH]c(cc1)CC
• Canonical SMILES: CCc1ccc([nH]1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1
• InChI: InChI=1S/C21H31N3O3/c1-2-16-5-6-18(22-16)20(26)23-11-9-21(10-12-23)8-7-19(25)24(15-21)14-17-4-3-13-27-17/h5-6,17,22H,2-4,7-15H2,1H3
• InChIKey: ZZZOBNNHMKILEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.865972
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2963392
• LogD (pH = 7.4): 1.2963394
• Log P: 1.2963395
• 摩尔折射率: 104.6566 cm^3
• 极化性: 39.991753 Å^3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.2
• LOG S: -3.06
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 4