2-(1,4-dithiepan-6-yl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 618210
• 分子式: C19H27N3OS2
• 平均质量: 377.56718
• 单一同位素质量: 377.1595545
• SMILES: C12(C(=O)N(Cc3cnccc3)CCC2)CN(C2CSCCSC2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C1CSCCSC1)Cc1cccnc1
• InChI: InChI=1S/C19H27N3OS2/c23-18-19(4-2-7-21(18)12-16-3-1-6-20-11-16)5-8-22(15-19)17-13-24-9-10-25-14-17/h1,3,6,11,17H,2,4-5,7-10,12-15H2
• InChIKey: QQZBEEJJUXFTBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,4-dithiepan-6-yl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(1,4-dithiepan-6-yl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(1,4-dithiepan-6-yl)-7-(3-pyridinylmethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9250807
• LogD (pH = 7.4): -0.97136265
• Log P: 1.6024888
• 摩尔折射率: 107.4161 cm^3
• 极化性: 41.880398 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.52
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3