1-(cyclopropylmethyl)-4-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-2-(propan-2-yl)-1,4-diazepane

• ChemBase编号: 663411
• 分子式: C16H28N4O2S
• 平均质量: 340.48412
• 单一同位素质量: 340.19329716
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)S(=O)(=O)c1ncn(c1)C)C
• InChI: InChI=1S/C16H28N4O2S/c1-13(2)15-10-20(8-4-7-19(15)9-14-5-6-14)23(21,22)16-11-18(3)12-17-16/h11-15H,4-10H2,1-3H3
• InChIKey: LYFSNQIUPNVAED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 1-(cyclopropylmethyl)-2-isopropyl-4-(1-methylimidazol-4-ylsulfonyl)-1,4-diazepane
• 别名: 1-(cyclopropylmethyl)-2-isopropyl-4-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2160028
• LogD (pH = 7.4): 0.52154684
• Log P: 1.7180191
• 摩尔折射率: 92.4462 cm^3
• 极化性: 36.374954 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 1.68
• LOG S: -2.11
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4