(1S,6R)-9-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 543299
• 分子式: C19H24N4
• 平均质量: 308.42066
• 单一同位素质量: 308.20009679
• SMILES: c1(nc2c(c(n1)C)cc1c(c2)CCC1)N1[C@@H]2CC[C@H]1CNCC2
• Canonical SMILES: Cc1nc(nc2c1cc1CCCc1c2)N1[C@H]2CCNC[C@@H]1CC2
• InChI: InChI=1S/C19H24N4/c1-12-17-9-13-3-2-4-14(13)10-18(17)22-19(21-12)23-15-5-6-16(23)11-20-8-7-15/h9-10,15-16,20H,2-8,11H2,1H3/t15-,16+/m1/s1
• InChIKey: VGOYRKCULGSTRP-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1S,6R)-9-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}-3,9-diazabicyclo[4.2.1]nonane
• 别名: 2-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-9-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): 0.20850074
• LogD (pH = 7.4): 1.2123166
• Log P: 3.4003112
• 摩尔折射率: 93.15 cm^3
• 极化性: 36.57823 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: 3.49
• LOG S: -3.42
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 1