(4aR,8aR)-4a-hydroxy-7-[6-hydroxy-2-(propan-2-yl)pyrimidin-4-yl]-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 817297
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: n1c(N2C[C@H]3[C@](CCN(C(=O)N(C)C)C3)(CC2)O)cc(nc1C(C)C)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)c1cc(O)nc(n1)C(C)C)O)N(C)C
• InChI: InChI=1S/C18H29N5O3/c1-12(2)16-19-14(9-15(24)20-16)22-7-5-18(26)6-8-23(11-13(18)10-22)17(25)21(3)4/h9,12-13,26H,5-8,10-11H2,1-4H3,(H,19,20,24)/t13-,18-/m1/s1
• InChIKey: VIUOJTORGOPVMX-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-4a-hydroxy-7-[6-hydroxy-2-(propan-2-yl)pyrimidin-4-yl]-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: (4aR,8aR)-4a-hydroxy-7-(6-hydroxy-2-isopropylpyrimidin-4-yl)-N,N-dimethyl-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: (4aR*,8aR*)-4a-hydroxy-7-(6-hydroxy-2-isopropylpyrimidin-4-yl)-N,N-dimethyloctahydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 12.313527
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4218048
• LogD (pH = 7.4): 1.4219589
• Log P: 1.4219662
• 摩尔折射率: 100.5473 cm^3
• 极化性: 37.546597 Å^3
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.17
• LOG S: -3.31
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 2