(4aS,8aR)-6-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 670361
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cc3c(nc(nc3C)N)C)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C19H30N6O2/c1-12-15(13(2)23-19(20)22-12)10-18(27)24-8-6-16-14(11-24)4-5-17(26)25(16)9-7-21-3/h14,16,21H,4-11H2,1-3H3,(H2,20,22,23)/t14-,16+/m0/s1
• InChIKey: LCFGRIVOXZRDNO-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.973192
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.750519
• LogD (pH = 7.4): -3.5306714
• Log P: -1.3986444
• 摩尔折射率: 104.5617 cm^3
• 极化性: 39.656185 Å^3
• 极化表面积: 104.45 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: 2
• Log P: -0.32
• LOG S: -2.97
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 5