1-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-(5-bromo-1H-indol-1-yl)propan-1-one

• ChemBase编号: 226798
• 分子式: C20H25BrN2O2
• 平均质量: 405.3287
• 单一同位素质量: 404.10994005
• SMILES: N1(C(=O)CCn2c3c(cc2)cc(cc3)Br)C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: Brc1ccc2c(c1)ccn2CCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C20H25BrN2O2/c21-17-4-5-18-15(13-17)6-10-22(18)11-7-19(24)23-12-9-20(25)8-2-1-3-16(20)14-23/h4-6,10,13,16,25H,1-3,7-9,11-12,14H2/t16-,20-/m0/s1
• InChIKey: BWDPTYLFMJMUHW-JXFKEZNVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-(5-bromo-1H-indol-1-yl)propan-1-one
• IUPAC传统名: 1-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-3-(5-bromoindol-1-yl)propan-1-one

登记号

• PubChem SID: 164282708
• PubChem CID: 71753950

理论计算性质

• Acid pKa: 14.470226
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0011668
• LogD (pH = 7.4): 3.001167
• Log P: 3.001167
• 摩尔折射率: 102.1653 cm^3
• 极化性: 40.685402 Å^3
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds