3-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 849455
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(nc2c(c(n1)C)cc1c(c2)CCC1)N1CCC2(CC1)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CCN(CC2)c1nc(C)c2c(n1)cc1c(c2)CCC1
• InChI: InChI=1S/C22H28N4O/c1-15-18-13-16-3-2-4-17(16)14-19(18)25-21(24-15)26-11-8-22(9-12-26)6-5-20(27)23-10-7-22/h13-14H,2-12H2,1H3,(H,23,27)
• InChIKey: LVDKQOYHGLJYKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 3-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 3-(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinazolin-2-yl)-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.288206
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1302755
• LogD (pH = 7.4): 3.2978466
• Log P: 3.3004766
• 摩尔折射率: 107.6682 cm^3
• 极化性: 41.758415 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.04
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 1