(4aS,8aR)-6-({8-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-1-(3-methylbutyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 436815
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: n12c(nc(cc1=O)CN1C[C@H]3[C@H](N(C(=O)CC3)CCC(C)C)CC1)cc(cc2)C
• Canonical SMILES: CC(CCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cc(=O)n2c(n1)cc(cc2)C)C
• InChI: InChI=1S/C23H32N4O2/c1-16(2)6-10-26-20-8-9-25(14-18(20)4-5-22(26)28)15-19-13-23(29)27-11-7-17(3)12-21(27)24-19/h7,11-13,16,18,20H,4-6,8-10,14-15H2,1-3H3/t18-,20+/m0/s1
• InChIKey: WKKPIBLFHJPDCR-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-({8-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-1-(3-methylbutyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-({8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)-1-(3-methylbutyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: 8-methyl-2-{[(4aS*,8aR*)-1-(3-methylbutyl)-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]methyl}-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): -0.52421117
• LogD (pH = 7.4): 1.2130958
• Log P: 1.7815202
• 摩尔折射率: 117.0853 cm^3
• 极化性: 44.121536 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.5
• LOG S: -5.08
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 5