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

• ChemBase编号: 707371
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: N1(C(=O)CCn2c(ncc2)CC)C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: CCc1nccn1CCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C17H27N3O2/c1-2-15-18-9-12-19(15)10-6-16(21)20-11-8-17(22)7-4-3-5-14(17)13-20/h9,12,14,22H,2-8,10-11,13H2,1H3/t14-,17-/m0/s1
• InChIKey: RHVSRIGLHSXHTQ-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-(2-ethyl-1H-imidazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-3-(2-ethylimidazol-1-yl)propan-1-one
• 别名: (4aS*,8aS*)-2-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]octahydroisoquinolin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.470226
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.15517206
• LogD (pH = 7.4): 0.6418429
• Log P: 0.83878297
• 摩尔折射率: 85.4784 cm^3
• 极化性: 33.223385 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.49
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4