(4aR,8aS)-6-[(1,3-diphenyl-1H-pyrazol-4-yl)methyl]-1-(3-hydroxypropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 313896
• 分子式: C27H32N4O2
• 平均质量: 444.56858
• 单一同位素质量: 444.25252628
• SMILES: c1(c(nn(c1)c1ccccc1)c1ccccc1)CN1C[C@@H]2[C@@H](N(C(=O)CC2)CCCO)CC1
• Canonical SMILES: OCCCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)Cc1cn(nc1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H32N4O2/c32-17-7-15-30-25-14-16-29(18-22(25)12-13-26(30)33)19-23-20-31(24-10-5-2-6-11-24)28-27(23)21-8-3-1-4-9-21/h1-6,8-11,20,22,25,32H,7,12-19H2/t22-,25+/m1/s1
• InChIKey: DCZLQLPFTATLDJ-RDGATRHJSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-[(1,3-diphenyl-1H-pyrazol-4-yl)methyl]-1-(3-hydroxypropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-[(1,3-diphenylpyrazol-4-yl)methyl]-1-(3-hydroxypropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-[(1,3-diphenyl-1H-pyrazol-4-yl)methyl]-1-(3-hydroxypropyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.932507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2960131
• LogD (pH = 7.4): 1.2739857
• Log P: 2.92866
• 摩尔折射率: 131.2467 cm^3
• 极化性: 52.394066 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.26
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7