(4aS,8aR)-6-{[2-(ethylamino)pyrimidin-5-yl]methyl}-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 500345
• 分子式: C18H30N6O
• 平均质量: 346.4704
• 单一同位素质量: 346.24810961
• SMILES: N1([C@H]2[C@H](CN(Cc3cnc(nc3)NCC)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cnc(nc1)NCC
• InChI: InChI=1S/C18H30N6O/c1-3-20-18-21-10-14(11-22-18)12-23-8-6-16-15(13-23)4-5-17(25)24(16)9-7-19-2/h10-11,15-16,19H,3-9,12-13H2,1-2H3,(H,20,21,22)/t15-,16+/m0/s1
• InChIKey: XGUGWRXZKVMIGU-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-{[2-(ethylamino)pyrimidin-5-yl]methyl}-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-{[2-(ethylamino)pyrimidin-5-yl]methyl}-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-{[2-(ethylamino)pyrimidin-5-yl]methyl}-1-[2-(methylamino)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.007002
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.9637985
• LogD (pH = 7.4): -3.1511943
• Log P: -0.3396338
• 摩尔折射率: 101.2402 cm^3
• 极化性: 38.262695 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.04
• LOG S: -3.07
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 7