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

• ChemBase编号: 226680
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: c1(cn(c2c1cccc2)CCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2)C(=O)C
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)CCn1cc(c2c1cccc2)C(=O)C
• InChI: InChI=1S/C22H28N2O3/c1-16(25)19-15-23(20-8-3-2-7-18(19)20)12-9-21(26)24-13-11-22(27)10-5-4-6-17(22)14-24/h2-3,7-8,15,17,27H,4-6,9-14H2,1H3/t17-,22-/m0/s1
• InChIKey: ZYPNXWFRSWDGCU-JTSKRJEESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282590
• PubChem CID: 71753837

理论计算性质

• Acid pKa: 14.446627
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7900616
• LogD (pH = 7.4): 1.7900618
• Log P: 1.790062
• 摩尔折射率: 104.9453 cm^3
• 极化性: 41.743404 Å^3
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 4
• 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