1-{7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-(pyridin-2-ylsulfanyl)ethan-1-one

• ChemBase编号: 372554
• 分子式: C22H25F2N3OS
• 平均质量: 417.5152064
• 单一同位素质量: 417.16863988
• SMILES: N1(C(=O)CSc2ncccc2)CC2(CN(Cc3c(c(F)ccc3)F)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)Cc1cccc(c1F)F)CSc1ccccn1
• InChI: InChI=1S/C22H25F2N3OS/c23-18-6-3-5-17(21(18)24)13-26-11-4-8-22(15-26)9-12-27(16-22)20(28)14-29-19-7-1-2-10-25-19/h1-3,5-7,10H,4,8-9,11-16H2
• InChIKey: OFUFAUXECDJVNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-(pyridin-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-(pyridin-2-ylsulfanyl)ethanone
• 别名: 7-(2,3-difluorobenzyl)-2-[(2-pyridinylthio)acetyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 18.785496
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4378766
• LogD (pH = 7.4): 3.0381024
• Log P: 3.3429663
• 摩尔折射率: 112.6483 cm^3
• 极化性: 42.94843 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: 3.71
• LOG S: -4.08
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5