9-[2-(methylamino)-1,3-thiazole-4-carbonyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 390811
• 分子式: C19H29N5O2S
• 平均质量: 391.53086
• 单一同位素质量: 391.20419619
• SMILES: c1(nc(sc1)NC)C(=O)N1CCC2(CN(C(=O)CC2)C2CN(CC2)C)CC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)C1CCN(C1)C
• InChI: InChI=1S/C19H29N5O2S/c1-20-18-21-15(12-27-18)17(26)23-9-6-19(7-10-23)5-3-16(25)24(13-19)14-4-8-22(2)11-14/h12,14H,3-11,13H2,1-2H3,(H,20,21)
• InChIKey: FYVDZVMDKDCMPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(methylamino)-1,3-thiazole-4-carbonyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(methylamino)-1,3-thiazole-4-carbonyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-{[2-(methylamino)-1,3-thiazol-4-yl]carbonyl}-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 16.208252
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3116422
• LogD (pH = 7.4): -0.53750056
• Log P: 0.32429922
• 摩尔折射率: 107.1811 cm^3
• 极化性: 40.308933 Å^3
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.8
• LOG S: -2.68
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 3