1-[(4aR,8aR)-7-(6-aminopyrimidin-4-yl)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one

• ChemBase编号: 382673
• 分子式: C15H23N5O3
• 平均质量: 321.37482
• 单一同位素质量: 321.18008962
• SMILES: [C@@H]12[C@](CCN(C2)C(=O)COC)(CCN(c2cc(ncn2)N)C1)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)c1ncnc(c1)N)O
• InChI: InChI=1S/C15H23N5O3/c1-23-9-14(21)20-5-3-15(22)2-4-19(7-11(15)8-20)13-6-12(16)17-10-18-13/h6,10-11,22H,2-5,7-9H2,1H3,(H2,16,17,18)/t11-,15-/m1/s1
• InChIKey: BYJKEHCYWHCBRZ-IAQYHMDHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-7-(6-aminopyrimidin-4-yl)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-7-(6-aminopyrimidin-4-yl)-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
• 别名: (4aR*,8aR*)-2-(6-aminopyrimidin-4-yl)-7-(methoxyacetyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.387047
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.8234456
• LogD (pH = 7.4): -1.5025924
• Log P: -1.286725
• 摩尔折射率: 87.4243 cm^3
• 极化性: 32.210644 Å^3
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.78
• LOG S: -2.19
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 3