4-{3-[(4aS,8aS)-decahydroisoquinoline-2-carbonyl]phenyl}-2-methylbutan-2-ol

• ChemBase编号: 635464
• 分子式: C21H31NO2
• 平均质量: 329.47634
• 单一同位素质量: 329.23547924
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)C[C@@H]2[C@H](CC1)CCCC2
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CC[C@H]2[C@@H](C1)CCCC2
• InChI: InChI=1S/C21H31NO2/c1-21(2,24)12-10-16-6-5-9-18(14-16)20(23)22-13-11-17-7-3-4-8-19(17)15-22/h5-6,9,14,17,19,24H,3-4,7-8,10-13,15H2,1-2H3/t17-,19+/m0/s1
• InChIKey: BNVFFAKBMYUVCE-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(4aS,8aS)-decahydroisoquinoline-2-carbonyl]phenyl}-2-methylbutan-2-ol
• IUPAC传统名: 4-{3-[(4aS,8aS)-octahydro-1H-isoquinoline-2-carbonyl]phenyl}-2-methylbutan-2-ol
• 别名: 2-methyl-4-{3-[(4aS*,8aS*)-octahydro-2(1H)-isoquinolinylcarbonyl]phenyl}-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8620393
• LogD (pH = 7.4): 3.8620396
• Log P: 3.8620396
• 摩尔折射率: 98.7207 cm^3
• 极化性: 38.02814 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.46
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4