1-(3-fluoro-2-methylbenzoyl)-4-[2-(pyrrolidin-1-yl)ethyl]-1,4-diazepan-6-ol

• ChemBase编号: 536541
• 分子式: C19H28FN3O2
• 平均质量: 349.4429232
• 单一同位素质量: 349.21655537
• SMILES: C(=O)(N1CC(CN(CC1)CCN1CCCC1)O)c1c(c(F)ccc1)C
• Canonical SMILES: OC1CN(CCN2CCCC2)CCN(C1)C(=O)c1cccc(c1C)F
• InChI: InChI=1S/C19H28FN3O2/c1-15-17(5-4-6-18(15)20)19(25)23-12-11-22(13-16(24)14-23)10-9-21-7-2-3-8-21/h4-6,16,24H,2-3,7-14H2,1H3
• InChIKey: RHRDQLFUHCCJQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluoro-2-methylbenzoyl)-4-[2-(pyrrolidin-1-yl)ethyl]-1,4-diazepan-6-ol
• IUPAC传统名: 1-(3-fluoro-2-methylbenzoyl)-4-[2-(pyrrolidin-1-yl)ethyl]-1,4-diazepan-6-ol
• 别名: 1-(3-fluoro-2-methylbenzoyl)-4-(2-pyrrolidin-1-ylethyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7732654
• LogD (pH = 7.4): -0.26202518
• Log P: 1.5685881
• 摩尔折射率: 97.7601 cm^3
• 极化性: 37.0685 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.88
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4