2-[2-(1H-imidazol-4-yl)ethyl]-9-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 472065
• 分子式: C21H30N6O2
• 平均质量: 398.5019
• 单一同位素质量: 398.24302423
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCn1nccc1C)CC2)CCc1nc[nH]c1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1)CCn1nccc1C
• InChI: InChI=1S/C21H30N6O2/c1-17-3-9-24-27(17)11-5-20(29)25-12-7-21(8-13-25)6-2-19(28)26(15-21)10-4-18-14-22-16-23-18/h3,9,14,16H,2,4-8,10-13,15H2,1H3,(H,22,23)
• InChIKey: UOJSPDZRPOMCBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-[3-(5-methylpyrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-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): -1.0243014
• LogD (pH = 7.4): -0.28690687
• Log P: -0.23489618
• 摩尔折射率: 121.4174 cm^3
• 极化性: 42.07421 Å^3
• 极化表面积: 87.12 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: 0.46
• LOG S: -2.5
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 6