2,4-dimethyl-N-{1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 429370
• 分子式: C21H26N4OS
• 平均质量: 382.52234
• 单一同位素质量: 382.18273247
• SMILES: C12(C(C3CN(C1)CCN(C2)C3)NC(=O)c1c(nc(s1)C)C)c1ccccc1
• Canonical SMILES: Cc1nc(c(s1)C(=O)NC1C2CN3CC1(CN(C2)CC3)c1ccccc1)C
• InChI: InChI=1S/C21H26N4OS/c1-14-18(27-15(2)22-14)20(26)23-19-16-10-24-8-9-25(11-16)13-21(19,12-24)17-6-4-3-5-7-17/h3-7,16,19H,8-13H2,1-2H3,(H,23,26)
• InChIKey: XUEJVFUPKGXCJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-{1-phenyl-3,6-diazatricyclo[4.3.1.1^3,^8]undecan-9-yl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2,4-dimethyl-N-{1-phenyl-3,6-diazatricyclo[4.3.1.1^3,^8]undecan-9-yl}-1,3-thiazole-5-carboxamide
• 别名: 2,4-dimethyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.1~3,8~]undec-9-yl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.04691
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5903218
• LogD (pH = 7.4): 0.18293357
• Log P: 1.3042661
• 摩尔折射率: 107.6187 cm^3
• 极化性: 41.505733 Å^3
• 极化表面积: 48.47 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: 1.46
• LOG S: -3.24
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3