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

• ChemBase编号: 515395
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: C(=O)(c1n(ccc1)C)N1CC2(CN(C(=O)CC2)CCc2nc[nH]c2)CCC1
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCCN(C2)C(=O)c1cccn1C
• InChI: InChI=1S/C20H27N5O2/c1-23-9-2-4-17(23)19(27)25-10-3-7-20(14-25)8-5-18(26)24(13-20)11-6-16-12-21-15-22-16/h2,4,9,12,15H,3,5-8,10-11,13-14H2,1H3,(H,21,22)
• InChIKey: QAGUNTAPJLMOOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101818
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.32928276
• LogD (pH = 7.4): 0.40773222
• Log P: 0.45973808
• 摩尔折射率: 103.2155 cm^3
• 极化性: 39.069954 Å^3
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.8
• LOG S: -2.52
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 4