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

• ChemBase编号: 521234
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: c1(N2C[C@H]3[C@H](N(C(=O)CC3)CCNC)CC2)c(c(nc(n1)C)C)C
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1nc(C)nc(c1C)C
• InChI: InChI=1S/C18H29N5O/c1-12-13(2)20-14(3)21-18(12)22-9-7-16-15(11-22)5-6-17(24)23(16)10-8-19-4/h15-16,19H,5-11H2,1-4H3/t15-,16+/m0/s1
• InChIKey: DNRLYUCVWCOGIG-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -3.297167
• LogD (pH = 7.4): -0.96710134
• Log P: 1.2640076
• 摩尔折射率: 96.8083 cm^3
• 极化性: 36.504528 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5

Provided by Chembridge

• 质子供体: 1
• Log P: 0.91
• LOG S: -2.39
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4