1-methyl-9-(2-phenylquinazolin-4-yl)-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 418277
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: n1c(c2c(nc1c1ccccc1)cccc2)N1CCC2(C(=O)NCCN2C)CC1
• Canonical SMILES: CN1CCNC(=O)C21CCN(CC2)c1nc(nc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C23H25N5O/c1-27-16-13-24-22(29)23(27)11-14-28(15-12-23)21-18-9-5-6-10-19(18)25-20(26-21)17-7-3-2-4-8-17/h2-10H,11-16H2,1H3,(H,24,29)
• InChIKey: GPMHULAEKBYFHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-9-(2-phenylquinazolin-4-yl)-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 1-methyl-9-(2-phenylquinazolin-4-yl)-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 1-methyl-9-(2-phenylquinazolin-4-yl)-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 14.072527
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9551762
• LogD (pH = 7.4): 3.3524144
• Log P: 3.4764748
• 摩尔折射率: 125.2791 cm^3
• 极化性: 45.349792 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.51
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2