(4aS,8aR)-6-(2-amino-6-methoxypyrimidin-4-yl)-1-propyl-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 379594
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: n1c(N2C[C@H]3[C@H](N(C(=O)CC3)CCC)CC2)cc(nc1N)OC
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1cc(OC)nc(n1)N
• InChI: InChI=1S/C16H25N5O2/c1-3-7-21-12-6-8-20(10-11(12)4-5-15(21)22)13-9-14(23-2)19-16(17)18-13/h9,11-12H,3-8,10H2,1-2H3,(H2,17,18,19)/t11-,12+/m0/s1
• InChIKey: PBNVIZRJKGAUCC-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(2-amino-6-methoxypyrimidin-4-yl)-1-propyl-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(2-amino-6-methoxypyrimidin-4-yl)-1-propyl-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(2-amino-6-methoxypyrimidin-4-yl)-1-propyloctahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.355135
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.12129786
• LogD (pH = 7.4): 1.3233162
• Log P: 1.4434788
• 摩尔折射率: 90.5225 cm^3
• 极化性: 33.375248 Å^3
• 极化表面积: 84.58 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: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.26
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 4