(2S)-1-(cyclohexylamino)-3-(6-methyl-2,3,4,9-tetrahydro-1H-carbazol-9-yl)propan-2-ol

• ChemBase编号: 4714
• 分子式: C22H32N2O
• 平均质量: 340.50228
• 单一同位素质量: 340.25146365
• SMILES: O[C@@H](CNC1CCCCC1)Cn1c2ccc(C)cc2c2c1CCCC2
• Canonical SMILES: O[C@H](Cn1c2ccc(cc2c2c1CCCC2)C)CNC1CCCCC1
• InChI: InChI=1S/C22H32N2O/c1-16-11-12-22-20(13-16)19-9-5-6-10-21(19)24(22)15-18(25)14-23-17-7-3-2-4-8-17/h11-13,17-18,23,25H,2-10,14-15H2,1H3/t18-/m0/s1
• InChIKey: AXYFCRIRLKSCRR-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-(cyclohexylamino)-3-(6-methyl-2,3,4,9-tetrahydro-1H-carbazol-9-yl)propan-2-ol
• IUPAC传统名: (2S)-1-(cyclohexylamino)-3-(3-methyl-5,6,7,8-tetrahydrocarbazol-9-yl)propan-2-ol
• 别名: 1-(CYCLOHEXYLAMINO)-3-(6-METHYL-3,4-DIHYDRO-1H-CARBAZOL-9(2H)-YL)PROPAN-2-OL

登记号

• PubChem SID: 160968146; 99443532
• PubChem CID: 961704

理论计算性质

JChem

• Acid pKa: 14.438152
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.6025002
• LogD (pH = 7.4): 2.1561167
• Log P: 4.829985
• 摩尔折射率: 104.2972 cm^3
• 极化性: 41.747665 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.39
• LOG S: -4.98
• 溶解度: 3.61e-03 g/l

详细说明

DrugBank - DB07061

Drug information: experimental