2-(3-methoxypropyl)-9-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 464718
• 分子式: C19H30N4O3S
• 平均质量: 394.5315
• 单一同位素质量: 394.20386184
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCCOC)CC2)c(nc(s1)NC)C
• Canonical SMILES: COCCCN1CC2(CCN(CC2)C(=O)c2sc(nc2C)NC)CCC1=O
• InChI: InChI=1S/C19H30N4O3S/c1-14-16(27-18(20-2)21-14)17(25)22-10-7-19(8-11-22)6-5-15(24)23(13-19)9-4-12-26-3/h4-13H2,1-3H3,(H,20,21)
• InChIKey: UBPLFPBHJCYTLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-9-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-methoxypropyl)-9-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-methoxypropyl)-9-{[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]carbonyl}-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.841729
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24820629
• LogD (pH = 7.4): 0.24839392
• Log P: 0.24839632
• 摩尔折射率: 107.2519 cm^3
• 极化性: 40.146503 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.32
• LOG S: -3.11
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6