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

• ChemBase编号: 568947
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCOC)CCC2)CCc1nc[nH]c1
• Canonical SMILES: COCCC(=O)N1CCCC2(C1)CCC(=O)N(C2)CCc1nc[nH]c1
• InChI: InChI=1S/C18H28N4O3/c1-25-10-5-17(24)21-8-2-6-18(12-21)7-3-16(23)22(13-18)9-4-15-11-19-14-20-15/h11,14H,2-10,12-13H2,1H3,(H,19,20)
• InChIKey: JNGWGQLIJWHKIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3441274
• LogD (pH = 7.4): -0.60711235
• Log P: -0.55510646
• 摩尔折射率: 94.1648 cm^3
• 极化性: 36.453827 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: -0.12
• LOG S: -2.95
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6