4-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

• ChemBase编号: 426644
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(nc2c(c(n1)C)cc1c(c2)CCC1)N1CC2(OCC1)CNCCOC2
• Canonical SMILES: Cc1nc(nc2c1cc1CCCc1c2)N1CCOC2(C1)CNCCOC2
• InChI: InChI=1S/C20H26N4O2/c1-14-17-9-15-3-2-4-16(15)10-18(17)23-19(22-14)24-6-8-26-20(12-24)11-21-5-7-25-13-20/h9-10,21H,2-8,11-13H2,1H3
• InChIKey: AKYCWQWPEJVIDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• IUPAC传统名: 4-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• 别名: 2-(1,8-dioxa-4,11-diazaspiro[5.6]dodec-4-yl)-4-methyl-7,8-dihydro-6H-cyclopenta[g]quinazoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6247762
• LogD (pH = 7.4): 1.0446612
• Log P: 2.5330796
• 摩尔折射率: 101.081 cm^3
• 极化性: 39.77001 Å^3
• 极化表面积: 59.51 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: 5
• 质子供体: 1
• Log P: 2.38
• LOG S: -2.81
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 1