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

• ChemBase编号: 720984
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C(OC(C)C)C)CC2)CCc1nc[nH]c1
• Canonical SMILES: CC(OC(C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1)C)C
• InChI: InChI=1S/C20H32N4O3/c1-15(2)27-16(3)19(26)23-10-7-20(8-11-23)6-4-18(25)24(13-20)9-5-17-12-21-14-22-17/h12,14-16H,4-11,13H2,1-3H3,(H,21,22)
• InChIKey: JIARJPLWXUYLBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-[2-(propan-2-yloxy)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-(2-isopropoxypropanoyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-(2-isopropoxypropanoyl)-2,9-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): -0.39490014
• LogD (pH = 7.4): 0.3421147
• Log P: 0.39412054
• 摩尔折射率: 103.2807 cm^3
• 极化性: 40.124138 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: 0.81
• LOG S: -2.64
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6