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

• ChemBase编号: 423565
• 分子式: C17H28N6O2
• 平均质量: 348.44322
• 单一同位素质量: 348.22737417
• SMILES: N1([C@H]2[C@H](CN(c3cc(ncn3)NCCO)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1ncnc(c1)NCCO
• InChI: InChI=1S/C17H28N6O2/c1-18-5-8-23-14-4-7-22(11-13(14)2-3-17(23)25)16-10-15(19-6-9-24)20-12-21-16/h10,12-14,18,24H,2-9,11H2,1H3,(H,19,20,21)/t13-,14+/m0/s1
• InChIKey: YWIAPAHBBFDVPN-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.585681
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -5.309051
• LogD (pH = 7.4): -2.9944654
• Log P: -0.70976764
• 摩尔折射率: 99.3508 cm^3
• 极化性: 36.677258 Å^3
• 极化表面积: 93.62 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: 3
• Log P: 0.42
• LOG S: -2.1
• 极化表面积: 93.62 Å^2
• 可自由旋转的化学键: 7