2-[(4aS,8aS)-4a-hydroxy-7-(4-methoxypyrimidin-2-yl)-decahydro-2,7-naphthyridin-2-yl]-N,N-dimethylacetamide

• ChemBase编号: 849116
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: c1(nc(ccn1)OC)N1C[C@H]2[C@@](CC1)(CCN(C2)CC(=O)N(C)C)O
• Canonical SMILES: COc1ccnc(n1)N1CC[C@@]2([C@H](C1)CN(CC2)CC(=O)N(C)C)O
• InChI: InChI=1S/C17H27N5O3/c1-20(2)15(23)12-21-8-5-17(24)6-9-22(11-13(17)10-21)16-18-7-4-14(19-16)25-3/h4,7,13,24H,5-6,8-12H2,1-3H3/t13-,17-/m0/s1
• InChIKey: JSDAXQWZFDLTDZ-GUYCJALGSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aS,8aS)-4a-hydroxy-7-(4-methoxypyrimidin-2-yl)-decahydro-2,7-naphthyridin-2-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(4aS,8aS)-4a-hydroxy-7-(4-methoxypyrimidin-2-yl)-hexahydro-1H-2,7-naphthyridin-2-yl]-N,N-dimethylacetamide
• 别名: 2-[(4aS*,8aS*)-4a-hydroxy-7-(4-methoxypyrimidin-2-yl)octahydro-2,7-naphthyridin-2(1H)-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 14.388545
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.3006086
• LogD (pH = 7.4): -0.7214911
• Log P: -0.46552184
• 摩尔折射率: 95.7952 cm^3
• 极化性: 36.239155 Å^3
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.25
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 4