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

• ChemBase编号: 425832
• 分子式: C19H28N4O3S
• 平均质量: 392.51562
• 单一同位素质量: 392.18821178
• SMILES: c1(nc(sc1)NC)C(=O)N1CCC2(CN(C(=O)CC2)CC2OCCC2)CC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1
• InChI: InChI=1S/C19H28N4O3S/c1-20-18-21-15(12-27-18)17(25)22-8-6-19(7-9-22)5-4-16(24)23(13-19)11-14-3-2-10-26-14/h12,14H,2-11,13H2,1H3,(H,20,21)
• InChIKey: OMZJLPJXMDIOGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(methylamino)-1,3-thiazole-4-carbonyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(methylamino)-1,3-thiazole-4-carbonyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-{[2-(methylamino)-1,3-thiazol-4-yl]carbonyl}-2-(tetrahydrofuran-2-ylmethyl)-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): 0.77603376
• LogD (pH = 7.4): 0.77604175
• Log P: 0.77604187
• 摩尔折射率: 104.8501 cm^3
• 极化性: 39.508564 Å^3
• 极化表面积: 74.77 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: 1
• Log P: -1.0
• LOG S: -2.52
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4