2-{2-[2-(1H-imidazol-4-yl)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 379616
• 分子式: C18H24N6O2S
• 平均质量: 388.48716
• 单一同位素质量: 388.16814504
• SMILES: n1c(scc1C(=O)N)N1CCC2(CN(C(=O)CC2)CCc2nc[nH]c2)CC1
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCN(CC2)c1scc(n1)C(=O)N
• InChI: InChI=1S/C18H24N6O2S/c19-16(26)14-10-27-17(22-14)23-7-4-18(5-8-23)3-1-15(25)24(11-18)6-2-13-9-20-12-21-13/h9-10,12H,1-8,11H2,(H2,19,26)(H,20,21)
• InChIKey: MJXSPPWAUCVUDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(1H-imidazol-4-yl)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-{2-[2-(1H-imidazol-4-yl)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-1,3-thiazole-4-carboxamide
• 别名: 2-{2-[2-(1H-imidazol-4-yl)ethyl]-3-oxo-2,9-diazaspiro[5.5]undec-9-yl}-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.069788
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.31916773
• LogD (pH = 7.4): 0.41784832
• Log P: 0.46985415
• 摩尔折射率: 102.7814 cm^3
• 极化性: 38.592957 Å^3
• 极化表面积: 108.21 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: 2
• Log P: -1.16
• LOG S: -2.34
• 极化表面积: 108.21 Å^2
• 可自由旋转的化学键: 5