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

• ChemBase编号: 423916
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1C[C@H]2[C@](CCN(C(=O)N(C)C)C2)(CC1)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1c[nH]nc1c1ccccc1)O)N(C)C
• InChI: InChI=1S/C21H29N5O2/c1-24(2)20(27)26-11-9-21(28)8-10-25(14-18(21)15-26)13-17-12-22-23-19(17)16-6-4-3-5-7-16/h3-7,12,18,28H,8-11,13-15H2,1-2H3,(H,22,23)/t18-,21-/m1/s1
• InChIKey: SDRICYWKMFHUAN-WIYYLYMNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.128744
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1707737
• LogD (pH = 7.4): -0.42641878
• Log P: 0.7353369
• 摩尔折射率: 110.015 cm^3
• 极化性: 43.21244 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: 1.15
• LOG S: -2.98
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 3