2-(1-methylpyrrolidin-3-yl)-9-(5-propyl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 381949
• 分子式: C19H31N5OS
• 平均质量: 377.54734
• 单一同位素质量: 377.22493164
• SMILES: c1(sc(nn1)CCC)N1CCC2(CN(C(=O)CC2)C2CN(CC2)C)CC1
• Canonical SMILES: CCCc1nnc(s1)N1CCC2(CC1)CCC(=O)N(C2)C1CCN(C1)C
• InChI: InChI=1S/C19H31N5OS/c1-3-4-16-20-21-18(26-16)23-11-8-19(9-12-23)7-5-17(25)24(14-19)15-6-10-22(2)13-15/h15H,3-14H2,1-2H3
• InChIKey: RAFHGTXEBJSWKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methylpyrrolidin-3-yl)-9-(5-propyl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(1-methylpyrrolidin-3-yl)-9-(5-propyl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(1-methylpyrrolidin-3-yl)-9-(5-propyl-1,3,4-thiadiazol-2-yl)-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): -0.975807
• LogD (pH = 7.4): 0.79834485
• Log P: 1.6601447
• 摩尔折射率: 106.7075 cm^3
• 极化性: 40.168888 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 0
• Log P: 1.37
• LOG S: -3.12
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4