2-[2-(1H-imidazol-4-yl)ethyl]-8-(pyrrolidine-1-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 731996
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: C(=O)(N1CC2(CN(C(=O)CC2)CCc2nc[nH]c2)CCC1)N1CCCC1
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCCN(C2)C(=O)N1CCCC1
• InChI: InChI=1S/C19H29N5O2/c25-17-4-7-19(13-23(17)11-5-16-12-20-15-21-16)6-3-10-24(14-19)18(26)22-8-1-2-9-22/h12,15H,1-11,13-14H2,(H,20,21)
• InChIKey: GAODVUZSZGHLLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(pyrrolidine-1-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(pyrrolidine-1-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(1-pyrrolidinylcarbonyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101818
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.88741535
• LogD (pH = 7.4): -0.15039948
• Log P: -0.09839361
• 摩尔折射率: 99.0231 cm^3
• 极化性: 38.000378 Å^3
• 极化表面积: 72.54 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: 3
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.48
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 3