N-(2-{8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-2-oxoethyl)acetamide

• ChemBase编号: 396072
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CNC(=O)C)CCC2)CCc1nc[nH]c1
• Canonical SMILES: CC(=O)NCC(=O)N1CCCC2(C1)CCC(=O)N(C2)CCc1nc[nH]c1
• InChI: InChI=1S/C18H27N5O3/c1-14(24)20-10-17(26)22-7-2-5-18(11-22)6-3-16(25)23(12-18)8-4-15-9-19-13-21-15/h9,13H,2-8,10-12H2,1H3,(H,19,21)(H,20,24)
• InChIKey: UMVCORTZRPYBSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-2-oxoethyl)acetamide
• IUPAC传统名: N-(2-{8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-2-oxoethyl)acetamide
• 别名: N-(2-{8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undec-2-yl}-2-oxoethyl)acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.806789
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5123017
• LogD (pH = 7.4): -1.7752875
• Log P: -1.7232809
• 摩尔折射率: 95.8155 cm^3
• 极化性: 36.9945 Å^3
• 极化表面积: 98.4 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: 4
• 质子供体: 2
• Log P: -0.87
• LOG S: -2.4
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 5