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

• ChemBase编号: 378269
• 分子式: C19H32N6O
• 平均质量: 360.49698
• 单一同位素质量: 360.26375967
• SMILES: n1c(nc(cc1N1C[C@H]2[C@H](N(C(=O)CC2)CCNC)CC1)CC)N(C)C
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1cc(CC)nc(n1)N(C)C
• InChI: InChI=1S/C19H32N6O/c1-5-15-12-17(22-19(21-15)23(3)4)24-10-8-16-14(13-24)6-7-18(26)25(16)11-9-20-2/h12,14,16,20H,5-11,13H2,1-4H3/t14-,16+/m0/s1
• InChIKey: HVBCIUHHMWHCPD-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[2-(dimethylamino)-6-ethylpyrimidin-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): -3.3415236
• LogD (pH = 7.4): -0.9718636
• Log P: 1.5318346
• 摩尔折射率: 106.1442 cm^3
• 极化性: 39.63965 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.62
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 6