2-methyl-9-(1-methyl-1H-1,3-benzodiazole-5-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecane

• ChemBase编号: 543181
• 分子式: C25H30N4O
• 平均质量: 402.5319
• 单一同位素质量: 402.2419616
• SMILES: n1c2c(n(c1)C)ccc(C(=O)N1CCC3(CC(CN(C3)C)c3ccccc3)CC1)c2
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)C(=O)c1ccc2c(c1)ncn2C)c1ccccc1
• InChI: InChI=1S/C25H30N4O/c1-27-16-21(19-6-4-3-5-7-19)15-25(17-27)10-12-29(13-11-25)24(30)20-8-9-23-22(14-20)26-18-28(23)2/h3-9,14,18,21H,10-13,15-17H2,1-2H3
• InChIKey: AGNAMSJDBMRRCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-9-(1-methyl-1H-1,3-benzodiazole-5-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 2-methyl-9-(1-methyl-1,3-benzodiazole-5-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 2-methyl-9-[(1-methyl-1H-benzimidazol-5-yl)carbonyl]-4-phenyl-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.30278677
• LogD (pH = 7.4): 1.1486306
• Log P: 3.1163929
• 摩尔折射率: 120.8402 cm^3
• 极化性: 47.277107 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.5
• LOG S: -4.27
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2