2-amino-1-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-2-methylpropan-1-one

• ChemBase编号: 592713
• 分子式: C19H30FN3O
• 平均质量: 335.4594032
• 单一同位素质量: 335.23729082
• SMILES: N1(C(=O)C(N)(C)C)CC(N(Cc2ccc(F)cc2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1Cc1ccc(cc1)F)C(=O)C(N)(C)C)C
• InChI: InChI=1S/C19H30FN3O/c1-14(2)17-13-23(18(24)19(3,4)21)11-5-10-22(17)12-15-6-8-16(20)9-7-15/h6-9,14,17H,5,10-13,21H2,1-4H3
• InChIKey: YESOJBFCJLVLQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-2-methylpropan-1-one
• IUPAC传统名: 2-amino-1-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}-2-methylpropan-1-one
• 别名: 1-[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]-2-methyl-1-oxopropan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5007153
• LogD (pH = 7.4): 0.7396083
• Log P: 2.5727887
• 摩尔折射率: 95.9851 cm^3
• 极化性: 37.446808 Å^3
• 极化表面积: 49.57 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: 2.87
• LOG S: -4.1
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 4