1-(cyclopropylmethyl)-4-[(4-methanesulfonylphenyl)methyl]-2-(propan-2-yl)-1,4-diazepane

• ChemBase编号: 533296
• 分子式: C20H32N2O2S
• 平均质量: 364.54528
• 单一同位素质量: 364.21844927
• SMILES: S(=O)(=O)(c1ccc(CN2CC(N(CC3CC3)CCC2)C(C)C)cc1)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)Cc1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C20H32N2O2S/c1-16(2)20-15-21(11-4-12-22(20)14-18-5-6-18)13-17-7-9-19(10-8-17)25(3,23)24/h7-10,16,18,20H,4-6,11-15H2,1-3H3
• InChIKey: YFQLJOUSWTWQST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-[(4-methanesulfonylphenyl)methyl]-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 1-(cyclopropylmethyl)-2-isopropyl-4-[(4-methanesulfonylphenyl)methyl]-1,4-diazepane
• 别名: 1-(cyclopropylmethyl)-2-isopropyl-4-[4-(methylsulfonyl)benzyl]-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 19.698076
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5567109
• LogD (pH = 7.4): 0.92713684
• Log P: 2.7466779
• 摩尔折射率: 104.8762 cm^3
• 极化性: 41.840675 Å^3
• 极化表面积: 40.62 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: 4
• 质子供体: 0
• Log P: 2.22
• LOG S: -2.75
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6