1-(2,3-dihydro-1H-inden-2-yl)-4-(3,3,3-trifluoropropyl)-1,4-diazepan-6-ol

• ChemBase编号: 354398
• 分子式: C17H23F3N2O
• 平均质量: 328.3725296
• 单一同位素质量: 328.17624803
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CN(CCC(F)(F)F)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C1Cc2c(C1)cccc2)CCC(F)(F)F
• InChI: InChI=1S/C17H23F3N2O/c18-17(19,20)5-6-21-7-8-22(12-16(23)11-21)15-9-13-3-1-2-4-14(13)10-15/h1-4,15-16,23H,5-12H2
• InChIKey: NCLYJVAUWYCIEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-(3,3,3-trifluoropropyl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-(3,3,3-trifluoropropyl)-1,4-diazepan-6-ol
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-(3,3,3-trifluoropropyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.515754
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.99722576
• LogD (pH = 7.4): 0.5275368
• Log P: 2.4756973
• 摩尔折射率: 84.25 cm^3
• 极化性: 31.82557 Å^3
• 极化表面积: 26.71 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: 2.79
• LOG S: -2.97
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4