1-[(6-chloropyridin-2-yl)methyl]-4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 759637
• 分子式: C18H26ClN3O
• 平均质量: 335.87154
• 单一同位素质量: 335.17644015
• SMILES: N1(C(=O)CCN(CC1C(C)C)Cc1nc(Cl)ccc1)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)Cc1cccc(n1)Cl)C
• InChI: InChI=1S/C18H26ClN3O/c1-13(2)16-12-21(11-15-4-3-5-17(19)20-15)9-8-18(23)22(16)10-14-6-7-14/h3-5,13-14,16H,6-12H2,1-2H3
• InChIKey: RUZVBJQETCSWIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-chloropyridin-2-yl)methyl]-4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 1-[(6-chloropyridin-2-yl)methyl]-4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-5-one
• 别名: 1-[(6-chloropyridin-2-yl)methyl]-4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.972743
• LogD (pH = 7.4): 2.8348658
• Log P: 2.871192
• 摩尔折射率: 93.5747 cm^3
• 极化性: 36.57359 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.87
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5