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

• ChemBase编号: 540428
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C1(OCCC1)C)CC2)CCc1nc[nH]c1
• Canonical SMILES: O=C1CCC2(CN1CCc1nc[nH]c1)CCN(CC2)C(=O)C1(C)CCCO1
• InChI: InChI=1S/C20H30N4O3/c1-19(5-2-12-27-19)18(26)23-10-7-20(8-11-23)6-3-17(25)24(14-20)9-4-16-13-21-15-22-16/h13,15H,2-12,14H2,1H3,(H,21,22)
• InChIKey: DMKUZDHMRDAWSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-(2-methyloxolane-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-(2-methyloxolane-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-[(2-methyltetrahydrofuran-2-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.101818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6865277
• LogD (pH = 7.4): 0.050487105
• Log P: 0.102492966
• 摩尔折射率: 101.619 cm^3
• 极化性: 39.40413 Å^3
• 极化表面积: 78.53 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: -0.04
• LOG S: -3.21
• 极化表面积: 78.53 Å^2