2-[3-(dimethylamino)pyrrolidin-1-yl]-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 665162
• 分子式: C19H29FN4O
• 平均质量: 348.4581632
• 单一同位素质量: 348.23253979
• SMILES: C(=O)(N1CCN(c2ccc(cc2)F)CCC1)CN1CC(CC1)N(C)C
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C(=O)CN1CCC(C1)N(C)C
• InChI: InChI=1S/C19H29FN4O/c1-21(2)18-8-11-22(14-18)15-19(25)24-10-3-9-23(12-13-24)17-6-4-16(20)5-7-17/h4-7,18H,3,8-15H2,1-2H3
• InChIKey: AVHIFCLDTWGOLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(dimethylamino)pyrrolidin-1-yl]-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-[3-(dimethylamino)pyrrolidin-1-yl]-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-{2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1131904
• LogD (pH = 7.4): -0.5692501
• Log P: 1.2163101
• 摩尔折射率: 99.9044 cm^3
• 极化性: 37.868065 Å^3
• 极化表面积: 30.03 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: 0
• Log P: 1.53
• LOG S: -3.05
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 4