9-[2-(methylsulfanyl)propanoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 753086
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C(SC)C)CC2)Cc1ccncc1
• Canonical SMILES: CSC(C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1)C
• InChI: InChI=1S/C19H27N3O2S/c1-15(25-2)18(24)21-11-7-19(8-12-21)6-3-17(23)22(14-19)13-16-4-9-20-10-5-16/h4-5,9-10,15H,3,6-8,11-14H2,1-2H3
• InChIKey: ACISIKUYJUXNSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(methylsulfanyl)propanoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(methylsulfanyl)propanoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[2-(methylthio)propanoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.88114285
• LogD (pH = 7.4): 0.9891271
• Log P: 0.99074674
• 摩尔折射率: 100.8512 cm^3
• 极化性: 39.23491 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.08
• LOG S: -1.46
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4