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

• ChemBase编号: 402294
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)CSc2ncccc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CC1)CSc1ccccn1
• InChI: InChI=1S/C19H25N3O2S/c23-17(13-25-16-4-1-2-9-20-16)22-11-8-19(14-22)7-3-10-21(18(19)24)12-15-5-6-15/h1-2,4,9,15H,3,5-8,10-14H2
• InChIKey: GAEQLHMJUDGQSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.780855
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5149447
• LogD (pH = 7.4): 1.5177573
• Log P: 1.5177933
• 摩尔折射率: 99.3762 cm^3
• 极化性: 38.51169 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: 1.59
• LOG S: -3.33
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5