(4aR,8aR)-7-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 374423
• 分子式: C21H28FN5O2
• 平均质量: 401.4777232
• 单一同位素质量: 401.22270338
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN1C[C@H]2[C@](CCN(C(=O)N(C)C)C2)(CC1)O
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)N(C)C)O
• InChI: InChI=1S/C21H28FN5O2/c1-25(2)20(28)27-9-7-21(29)6-8-26(13-17(21)14-27)12-16-11-23-24-19(16)15-4-3-5-18(22)10-15/h3-5,10-11,17,29H,6-9,12-14H2,1-2H3,(H,23,24)/t17-,21-/m1/s1
• InChIKey: KFCMACKDMNSLLR-DYESRHJHSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-7-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: (4aR,8aR)-7-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4a-hydroxy-N,N-dimethyl-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: (4aR*,8aR*)-7-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4a-hydroxy-N,N-dimethyloctahydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.10142
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.915638
• LogD (pH = 7.4): -0.15084696
• Log P: 0.8780389
• 摩尔折射率: 110.2314 cm^3
• 极化性: 42.872135 Å^3
• 极化表面积: 75.7 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: 4
• 质子供体: 2
• Log P: 1.17
• LOG S: -3.13
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 3