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

• ChemBase编号: 462888
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: N1(C(=O)C(CC2(C1)CCN(Cc1c(nc[nH]1)C)CC2)c1ccccc1)C1CC1
• Canonical SMILES: O=C1C(CC2(CN1C1CC1)CCN(CC2)Cc1[nH]cnc1C)c1ccccc1
• InChI: InChI=1S/C23H30N4O/c1-17-21(25-16-24-17)14-26-11-9-23(10-12-26)13-20(18-5-3-2-4-6-18)22(28)27(15-23)19-7-8-19/h2-6,16,19-20H,7-15H2,1H3,(H,24,25)
• InChIKey: HYIPCUGDHOIRRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-[(4-methyl-1H-imidazol-5-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-[(5-methyl-3H-imidazol-4-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-9-[(4-methyl-1H-imidazol-5-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 14.055681
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8828884
• LogD (pH = 7.4): 1.0022743
• Log P: 1.874442
• 摩尔折射率: 111.0673 cm^3
• 极化性: 42.990456 Å^3
• 极化表面积: 52.23 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: 2.02
• LOG S: -3.69
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4