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

• ChemBase编号: 794546
• 分子式: C21H31N3O2S
• 平均质量: 389.55474
• 单一同位素质量: 389.21369825
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCSCC)CC2)CCc1ncccc1
• Canonical SMILES: CCSCCC(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C21H31N3O2S/c1-2-27-16-8-20(26)23-14-10-21(11-15-23)9-6-19(25)24(17-21)13-7-18-5-3-4-12-22-18/h3-5,12H,2,6-11,13-17H2,1H3
• InChIKey: QRQHSCNYUOIMNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[3-(ethylsulfanyl)propanoyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[3-(ethylsulfanyl)propanoyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[3-(ethylthio)propanoyl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3940927
• LogD (pH = 7.4): 1.4374813
• Log P: 1.4380658
• 摩尔折射率: 109.9333 cm^3
• 极化性: 42.91485 Å^3
• 极化表面积: 53.51 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0
• Log P: 2.02
• LOG S: -2.46
• 极化表面积: 53.51 Å^2