2-[(cyclopropylmethyl)sulfanyl]-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 435738
• 分子式: C17H25N3OS
• 平均质量: 319.4649
• 单一同位素质量: 319.17183344
• SMILES: N1(C(=O)CSCC2CC2)CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)CSCC1CC1
• InChI: InChI=1S/C17H25N3OS/c1-14-11-16(5-6-18-14)19-7-2-8-20(10-9-19)17(21)13-22-12-15-3-4-15/h5-6,11,15H,2-4,7-10,12-13H2,1H3
• InChIKey: KYGBBYXMWFIWRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(cyclopropylmethyl)sulfanyl]-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-[(cyclopropylmethyl)sulfanyl]-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-{[(cyclopropylmethyl)thio]acetyl}-4-(2-methyl-4-pyridinyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.028601538
• LogD (pH = 7.4): 0.1663457
• Log P: 1.419335
• 摩尔折射率: 92.5793 cm^3
• 极化性: 35.40127 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: 2
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.58
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5