1-[(4aR,8aS)-1-(5-methyl-1,3-diphenyl-1H-pyrazole-4-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-2-methoxyethan-1-one

• ChemBase编号: 452448
• 分子式: C28H32N4O3
• 平均质量: 472.57868
• 单一同位素质量: 472.2474409
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CN(C(=O)COC)CC3)CCC2)c(n(nc1c1ccccc1)c1ccccc1)C
• Canonical SMILES: COCC(=O)N1CC[C@H]2[C@@H](C1)CCCN2C(=O)c1c(nn(c1C)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H32N4O3/c1-20-26(27(21-10-5-3-6-11-21)29-32(20)23-13-7-4-8-14-23)28(34)31-16-9-12-22-18-30(17-15-24(22)31)25(33)19-35-2/h3-8,10-11,13-14,22,24H,9,12,15-19H2,1-2H3/t22-,24+/m1/s1
• InChIKey: PITCKYHFCHLSSB-VWNXMTODSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-1-(5-methyl-1,3-diphenyl-1H-pyrazole-4-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-1-(5-methyl-1,3-diphenylpyrazole-4-carbonyl)-octahydro-1,6-naphthyridin-6-yl]-2-methoxyethanone
• 别名: (4aR*,8aS*)-6-(methoxyacetyl)-1-[(5-methyl-1,3-diphenyl-1H-pyrazol-4-yl)carbonyl]decahydro-1,6-naphthyridine

理论计算性质

JChem

• Acid pKa: 19.833563
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.119605
• LogD (pH = 7.4): 3.1196318
• Log P: 3.119632
• 摩尔折射率: 136.6669 cm^3
• 极化性: 53.666023 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.75
• LOG S: -4.95
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4