1-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]-2-[4-(hydroxymethyl)phenyl]ethan-1-one

• ChemBase编号: 825245
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(C(CN(C(=O)Cc2ccc(cc2)CO)CCC1)C(C)C)CC1CC1
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1CCCN(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C21H32N2O2/c1-16(2)20-14-23(11-3-10-22(20)13-18-6-7-18)21(25)12-17-4-8-19(15-24)9-5-17/h4-5,8-9,16,18,20,24H,3,6-7,10-15H2,1-2H3
• InChIKey: TXZUVOGRMZRGJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]-2-[4-(hydroxymethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
• 别名: (4-{2-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]-2-oxoethyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.007482
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.94451493
• LogD (pH = 7.4): 0.21056539
• Log P: 2.4757807
• 摩尔折射率: 102.069 cm^3
• 极化性: 39.845444 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.1
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6