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

• ChemBase编号: 512667
• 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(Cc1n(ccn1)C)CC2)c1ccccc1)C1CC1
• Canonical SMILES: O=C1C(CC2(CN1C1CC1)CCN(CC2)Cc1nccn1C)c1ccccc1
• InChI: InChI=1S/C23H30N4O/c1-25-14-11-24-21(25)16-26-12-9-23(10-13-26)15-20(18-5-3-2-4-6-18)22(28)27(17-23)19-7-8-19/h2-6,11,14,19-20H,7-10,12-13,15-17H2,1H3
• InChIKey: VHVDGIOROQRQIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.37320545
• LogD (pH = 7.4): 1.8417857
• Log P: 2.119913
• 摩尔折射率: 110.822 cm^3
• 极化性: 42.986187 Å^3
• 极化表面积: 41.37 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.92
• 极化表面积: 41.37 Å^2