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

• ChemBase编号: 325594
• 分子式: C20H29N3O2S
• 平均质量: 375.52816
• 单一同位素质量: 375.19804818
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C(SCC)C)CC2)Cc1ccncc1
• Canonical SMILES: CCSC(C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1)C
• InChI: InChI=1S/C20H29N3O2S/c1-3-26-16(2)19(25)22-12-8-20(9-13-22)7-4-18(24)23(15-20)14-17-5-10-21-11-6-17/h5-6,10-11,16H,3-4,7-9,12-15H2,1-2H3
• InChIKey: ZGFPWLCVLDPDIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(ethylsulfanyl)propanoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(ethylsulfanyl)propanoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[2-(ethylthio)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): 1.1341728
• LogD (pH = 7.4): 1.2421571
• Log P: 1.2437767
• 摩尔折射率: 105.649 cm^3
• 极化性: 41.075657 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: 1.61
• LOG S: -2.01
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5