(4aS,8aR)-6-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-1-(2-methylpropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 546256
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: c1(nc(c2c(n1)CCC2)NC)N1C[C@H]2[C@H](N(C(=O)CC2)CC(C)C)CC1
• Canonical SMILES: CNc1nc(nc2c1CCC2)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CC(C)C
• InChI: InChI=1S/C20H31N5O/c1-13(2)11-25-17-9-10-24(12-14(17)7-8-18(25)26)20-22-16-6-4-5-15(16)19(21-3)23-20/h13-14,17H,4-12H2,1-3H3,(H,21,22,23)/t14-,17+/m0/s1
• InChIKey: PFIXQTNVPCYJAW-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-1-(2-methylpropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-1-(2-methylpropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-isobutyl-6-[4-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.99369425
• LogD (pH = 7.4): 2.3113124
• Log P: 2.554971
• 摩尔折射率: 106.1682 cm^3
• 极化性: 39.14901 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.57
• LOG S: -5.71
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4