9-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 690781
• 分子式: C21H29N5OS
• 平均质量: 399.55286
• 单一同位素质量: 399.20928157
• SMILES: s1c(nnc1C(C)C)N1CCC2(CN(C(=O)CC2)CCc2cnccc2)CC1
• Canonical SMILES: CC(c1nnc(s1)N1CCC2(CC1)CCC(=O)N(C2)CCc1cccnc1)C
• InChI: InChI=1S/C21H29N5OS/c1-16(2)19-23-24-20(28-19)25-12-8-21(9-13-25)7-5-18(27)26(15-21)11-6-17-4-3-10-22-14-17/h3-4,10,14,16H,5-9,11-13,15H2,1-2H3
• InChIKey: JTGWSHPPZSJUMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-isopropyl-1,3,4-thiadiazol-2-yl)-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(5-isopropyl-1,3,4-thiadiazol-2-yl)-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4962816
• LogD (pH = 7.4): 2.5858724
• Log P: 2.5871778
• 摩尔折射率: 113.306 cm^3
• 极化性: 42.532978 Å^3
• 极化表面积: 62.22 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: 0
• Log P: 1.68
• LOG S: -2.25
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5