(4aS,8aR)-6-(6-methoxypyrimidin-4-yl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 623646
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: N1([C@H]2[C@H](CN(c3cc(ncn3)OC)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1ncnc(c1)OC
• InChI: InChI=1S/C16H25N5O2/c1-17-6-8-21-13-5-7-20(10-12(13)3-4-16(21)22)14-9-15(23-2)19-11-18-14/h9,11-13,17H,3-8,10H2,1-2H3/t12-,13+/m0/s1
• InChIKey: ASGGQDNOBIQIKF-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(6-methoxypyrimidin-4-yl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(6-methoxypyrimidin-4-yl)-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(6-methoxypyrimidin-4-yl)-1-[2-(methylamino)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9007587
• LogD (pH = 7.4): -1.7804499
• Log P: 0.349885
• 摩尔折射率: 89.3279 cm^3
• 极化性: 33.7512 Å^3
• 极化表面积: 70.59 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: 5
• 质子供体: 1
• Log P: 0.51
• LOG S: -1.97
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5