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

• ChemBase编号: 433159
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: c1(nc(cc(n1)OC)OC)N1C[C@H]2[C@H](N(C(=O)CC2)CCNC)CC1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1nc(OC)cc(n1)OC
• InChI: InChI=1S/C17H27N5O3/c1-18-7-9-22-13-6-8-21(11-12(13)4-5-16(22)23)17-19-14(24-2)10-15(20-17)25-3/h10,12-13,18H,4-9,11H2,1-3H3/t12-,13+/m0/s1
• InChIKey: LUPDZKHWGPCBLI-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.3361363
• LogD (pH = 7.4): -1.2587223
• Log P: 0.87099975
• 摩尔折射率: 95.7371 cm^3
• 极化性: 36.296417 Å^3
• 极化表面积: 79.82 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: 6
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.75
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 6