1-[(4aR,8aR)-4a-hydroxy-7-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one

• ChemBase编号: 533891
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: [C@H]12[C@](CCN(C1)C(=O)COC)(CCN(C2)Cc1ccc(Cn2nccc2)cc1)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1ccc(cc1)Cn1cccn1)O
• InChI: InChI=1S/C22H30N4O3/c1-29-17-21(27)25-12-8-22(28)7-11-24(15-20(22)16-25)13-18-3-5-19(6-4-18)14-26-10-2-9-23-26/h2-6,9-10,20,28H,7-8,11-17H2,1H3/t20-,22-/m1/s1
• InChIKey: NHEVJYMYKLMYNX-IFMALSPDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-4a-hydroxy-7-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-4a-hydroxy-7-{[4-(pyrazol-1-ylmethyl)phenyl]methyl}-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
• 别名: (4aR*,8aR*)-2-(methoxyacetyl)-7-[4-(1H-pyrazol-1-ylmethyl)benzyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388574
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6571078
• LogD (pH = 7.4): -0.91605514
• Log P: 0.2624823
• 摩尔折射率: 123.0627 cm^3
• 极化性: 43.179764 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.01
• LOG S: -3.42
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6