1-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 552772
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1([C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2)C(=O)CCc1cn(nc1)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1)CCc1cnn(c1)C
• InChI: InChI=1S/C22H29N3O2/c1-24-16-17(15-23-24)11-12-21(26)25-14-13-22(27,18-7-3-2-4-8-18)19-9-5-6-10-20(19)25/h2-4,7-8,15-16,19-20,27H,5-6,9-14H2,1H3/t19-,20-,22+/m0/s1
• InChIKey: QGOLULQIRVPJKJ-JAXLGGSGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-octahydroquinolin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: (4S*,4aS*,8aS*)-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-4-phenyldecahydro-4-quinolinol

理论计算性质

JChem

• Acid pKa: 13.789228
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4892936
• LogD (pH = 7.4): 2.489396
• Log P: 2.4893975
• 摩尔折射率: 116.8701 cm^3
• 极化性: 40.952858 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.19
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4