2-(2-hydroxyethyl)-8-[2-(pyridin-4-ylsulfanyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 551073
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CSc1ccncc1)CCC2)CCO
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)CSc2ccncc2)CCC1=O
• InChI: InChI=1S/C18H25N3O3S/c22-11-10-21-14-18(6-2-16(21)23)5-1-9-20(13-18)17(24)12-25-15-3-7-19-8-4-15/h3-4,7-8,22H,1-2,5-6,9-14H2
• InChIKey: MRJQLBRKGNOPIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-8-[2-(pyridin-4-ylsulfanyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-8-[2-(pyridin-4-ylsulfanyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-8-[(4-pyridinylthio)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.573994
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5607402
• LogD (pH = 7.4): -0.4602906
• Log P: -0.45880175
• 摩尔折射率: 97.8082 cm^3
• 极化性: 38.021297 Å^3
• 极化表面积: 73.74 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: 4
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.26
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5