7-(cyclobutylmethyl)-2-[2-(pyridin-4-ylsulfanyl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 775438
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(C(=O)CSc2ccncc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CCC1)CSc1ccncc1
• InChI: InChI=1S/C20H27N3O2S/c24-18(14-26-17-5-9-21-10-6-17)23-12-8-20(15-23)7-2-11-22(19(20)25)13-16-3-1-4-16/h5-6,9-10,16H,1-4,7-8,11-15H2
• InChIKey: WAAIBRHMIIJQJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-[2-(pyridin-4-ylsulfanyl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-[2-(pyridin-4-ylsulfanyl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-[(pyridin-4-ylthio)acetyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 18.837433
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2659649
• LogD (pH = 7.4): 1.3664156
• Log P: 1.3679044
• 摩尔折射率: 103.6637 cm^3
• 极化性: 40.334938 Å^3
• 极化表面积: 53.51 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: 1.95
• LOG S: -3.59
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5