(4aR,8aR)-7-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 417159
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: N1(C(=O)N(C)C)C[C@@H]2[C@](CC1)(CCN(C2)Cc1n[nH]c(c1)C(C)(C)C)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1n[nH]c(c1)C(C)(C)C)O)N(C)C
• InChI: InChI=1S/C19H33N5O2/c1-18(2,3)16-10-15(20-21-16)13-23-8-6-19(26)7-9-24(12-14(19)11-23)17(25)22(4)5/h10,14,26H,6-9,11-13H2,1-5H3,(H,20,21)/t14-,19-/m1/s1
• InChIKey: XDJZGERZTUTNBH-AUUYWEPGSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-7-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: (4aR,8aR)-7-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4a-hydroxy-N,N-dimethyl-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: (4aR*,8aR*)-7-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4a-hydroxy-N,N-dimethyloctahydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.789183
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.242373
• LogD (pH = 7.4): 0.10857912
• Log P: 0.24879053
• 摩尔折射率: 103.272 cm^3
• 极化性: 39.562046 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: 0.93
• LOG S: -2.65
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 3