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

• ChemBase编号: 701314
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: N1(C(=O)CCC2(C1)CCN(CC1CC=CCC1)CC2)CCc1nc[nH]c1
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCN(CC2)CC1CCC=CC1
• InChI: InChI=1S/C21H32N4O/c26-20-6-8-21(16-25(20)11-7-19-14-22-17-23-19)9-12-24(13-10-21)15-18-4-2-1-3-5-18/h1-2,14,17-18H,3-13,15-16H2,(H,22,23)
• InChIKey: OOZAQHHGGGGOAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclohex-3-en-1-ylmethyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(cyclohex-3-en-1-ylmethyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3-cyclohexen-1-ylmethyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.102533
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5184476
• LogD (pH = 7.4): -1.1191076
• Log P: 1.7515621
• 摩尔折射率: 105.7564 cm^3
• 极化性: 40.597893 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.97
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5