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

• ChemBase编号: 700089
• 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)CCc1ccncc1
• Canonical SMILES: CCSCCC(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccncc1
• InChI: InChI=1S/C21H31N3O2S/c1-2-27-16-7-20(26)23-14-9-21(10-15-23)8-3-19(25)24(17-21)13-6-18-4-11-22-12-5-18/h4-5,11-12H,2-3,6-10,13-17H2,1H3
• InChIKey: BQYWOZXWGZRAAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[3-(ethylsulfanyl)propanoyl]-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[3-(ethylsulfanyl)propanoyl]-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[3-(ethylthio)propanoyl]-2-(2-pyridin-4-ylethyl)-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): 1.2919495
• LogD (pH = 7.4): 1.4065062
• Log P: 1.4082423
• 摩尔折射率: 110.5111 cm^3
• 极化性: 42.914192 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 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
• 可自由旋转的化学键: 7