3-[(4aR,8aR)-6-[(4-fluorophenyl)methyl]-decahydro-1,6-naphthyridine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 744652
• 分子式: C24H25FN4O2
• 平均质量: 420.4793032
• 单一同位素质量: 420.19615428
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1[C@H]2[C@@H](CN(CC2)Cc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CN1CC[C@@H]2[C@@H](C1)CCCN2C(=O)c1cnc2n(c1=O)cccc2
• InChI: InChI=1S/C24H25FN4O2/c25-19-8-6-17(7-9-19)15-27-13-10-21-18(16-27)4-3-12-28(21)23(30)20-14-26-22-5-1-2-11-29(22)24(20)31/h1-2,5-9,11,14,18,21H,3-4,10,12-13,15-16H2/t18-,21-/m1/s1
• InChIKey: PPIUXWGOIUAAOQ-WIYYLYMNSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4aR,8aR)-6-[(4-fluorophenyl)methyl]-decahydro-1,6-naphthyridine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 3-[(4aR,8aR)-6-[(4-fluorophenyl)methyl]-octahydro-1,6-naphthyridine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
• 别名: 3-{[(4aR*,8aR*)-6-(4-fluorobenzyl)octahydro-1,6-naphthyridin-1(2H)-yl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7090047
• LogD (pH = 7.4): 1.0522648
• Log P: 2.1100595
• 摩尔折射率: 118.1849 cm^3
• 极化性: 44.170902 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.39
• LOG S: -3.11
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 3