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

• ChemBase编号: 545467
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: c1(c(n(c(c1)C)C)C)C(=O)N1CCC2(CN(C(=O)CC2)CCCO)CC1
• Canonical SMILES: OCCCN1CC2(CCN(CC2)C(=O)c2cc(n(c2C)C)C)CCC1=O
• InChI: InChI=1S/C20H31N3O3/c1-15-13-17(16(2)21(15)3)19(26)22-10-7-20(8-11-22)6-5-18(25)23(14-20)9-4-12-24/h13,24H,4-12,14H2,1-3H3
• InChIKey: KQPGFZMJPQFUGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.22832167
• LogD (pH = 7.4): 0.22832213
• Log P: 0.22832213
• 摩尔折射率: 103.2045 cm^3
• 极化性: 38.65015 Å^3
• 极化表面积: 65.78 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: 0.14
• LOG S: -3.27
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 4