(4aS,8aR)-6-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 344992
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: C(=O)(c1c(nc(nc1)N(C)C)C)N1C[C@H]2[C@H](N(C(=O)CC2)CCNC)CC1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C19H30N6O2/c1-13-15(11-21-19(22-13)23(3)4)18(27)24-9-7-16-14(12-24)5-6-17(26)25(16)10-8-20-2/h11,14,16,20H,5-10,12H2,1-4H3/t14-,16+/m0/s1
• InChIKey: AOSIWABRQUJZTB-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-{[2-(dimethylamino)-4-methylpyrimidin-5-yl]carbonyl}-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): -3.7548974
• LogD (pH = 7.4): -2.7026014
• Log P: -0.5732102
• 摩尔折射率: 105.647 cm^3
• 极化性: 39.52558 Å^3
• 极化表面积: 81.67 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: 0.04
• LOG S: -3.27
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5