2-[2-(1H-imidazol-4-yl)ethyl]-9-(3-methylpentanoyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 739644
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CC(CC)C)CC2)CCc1nc[nH]c1
• Canonical SMILES: CCC(CC(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1)C
• InChI: InChI=1S/C20H32N4O2/c1-3-16(2)12-19(26)23-10-7-20(8-11-23)6-4-18(25)24(14-20)9-5-17-13-21-15-22-17/h13,15-16H,3-12,14H2,1-2H3,(H,21,22)
• InChIKey: INXTVOODNWKJOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-(3-methylpentanoyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-(3-methylpentanoyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-(3-methylpentanoyl)-2,9-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): 0.313766
• LogD (pH = 7.4): 1.0507812
• Log P: 1.1027871
• 摩尔折射率: 101.5435 cm^3
• 极化性: 39.413982 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.26
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6