2-{[3-(methylsulfanyl)phenyl]methyl}-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 553449
• 分子式: C22H27N3OS
• 平均质量: 381.53428
• 单一同位素质量: 381.1874835
• SMILES: C12(C(=O)N(Cc3cnccc3)CCC2)CN(Cc2cc(SC)ccc2)CC1
• Canonical SMILES: CSc1cccc(c1)CN1CCC2(C1)CCCN(C2=O)Cc1cccnc1
• InChI: InChI=1S/C22H27N3OS/c1-27-20-7-2-5-18(13-20)15-24-12-9-22(17-24)8-4-11-25(21(22)26)16-19-6-3-10-23-14-19/h2-3,5-7,10,13-14H,4,8-9,11-12,15-17H2,1H3
• InChIKey: BFVTXEFBZQBIOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(methylsulfanyl)phenyl]methyl}-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{[3-(methylsulfanyl)phenyl]methyl}-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[3-(methylthio)benzyl]-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): -0.38983944
• LogD (pH = 7.4): 1.1019675
• Log P: 3.0015695
• 摩尔折射率: 112.4282 cm^3
• 极化性: 43.605644 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: 2.65
• LOG S: -3.0
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4