(1R,5S)-8-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}-3,8-diazabicyclo[3.2.1]octane

• ChemBase编号: 538691
• 分子式: C18H22N4
• 平均质量: 294.39408
• 单一同位素质量: 294.18444672
• SMILES: c1(nc2c(c(n1)C)cc1c(c2)CCC1)N1[C@H]2CC[C@@H]1CNC2
• Canonical SMILES: Cc1nc(nc2c1cc1CCCc1c2)N1[C@@H]2CNC[C@H]1CC2
• InChI: InChI=1S/C18H22N4/c1-11-16-7-12-3-2-4-13(12)8-17(16)21-18(20-11)22-14-5-6-15(22)10-19-9-14/h7-8,14-15,19H,2-6,9-10H2,1H3/t14-,15+
• InChIKey: ZIRQWJMIZCJEGH-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-8-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}-3,8-diazabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-8-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}-3,8-diazabicyclo[3.2.1]octane
• 别名: 2-[(1R*,5S*)-3,8-diazabicyclo[3.2.1]oct-8-yl]-4-methyl-7,8-dihydro-6H-cyclopenta[g]quinazoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33271617
• LogD (pH = 7.4): 1.8537148
• Log P: 3.3403513
• 摩尔折射率: 88.2846 cm^3
• 极化性: 34.732212 Å^3
• 极化表面积: 41.05 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: 3.1
• LOG S: -2.99
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 1