(4S,4aS,8aS)-1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-4-phenyl-decahydroquinolin-4-ol

• ChemBase编号: 392634
• 分子式: C24H28N2O2S
• 平均质量: 408.55632
• 单一同位素质量: 408.18714915
• SMILES: n1c(c(oc1c1sccc1)C)CN1[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: Cc1oc(nc1CN1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1)c1cccs1
• InChI: InChI=1S/C24H28N2O2S/c1-17-20(25-23(28-17)22-12-7-15-29-22)16-26-14-13-24(27,18-8-3-2-4-9-18)19-10-5-6-11-21(19)26/h2-4,7-9,12,15,19,21,27H,5-6,10-11,13-14,16H2,1H3/t19-,21-,24+/m0/s1
• InChIKey: JNEKAGQHIPZQOT-ZCVJKFOLSA-N

名称和登记号

名称

• IUPAC标准名: (4S,4aS,8aS)-1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-4-phenyl-decahydroquinolin-4-ol
• IUPAC传统名: (4S,4aS,8aS)-1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-4-phenyl-octahydroquinolin-4-ol
• 别名: (4S*,4aS*,8aS*)-1-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-4-phenyldecahydro-4-quinolinol

理论计算性质

JChem

• Acid pKa: 13.790864
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5462937
• LogD (pH = 7.4): 3.314881
• Log P: 4.305051
• 摩尔折射率: 126.3136 cm^3
• 极化性: 45.71452 Å^3
• 极化表面积: 49.5 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: 4
• 质子供体: 1
• Log P: 4.99
• LOG S: -5.04
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 4