2-(adamantan-1-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 511524
• 分子式: C20H29N3OS
• 平均质量: 359.52876
• 单一同位素质量: 359.20313356
• SMILES: c1(nc(cs1)CNC(=O)CC12CC3CC(C1)CC(C2)C3)N1CCCC1
• Canonical SMILES: O=C(CC12CC3CC(C2)CC(C1)C3)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C20H29N3OS/c24-18(11-20-8-14-5-15(9-20)7-16(6-14)10-20)21-12-17-13-25-19(22-17)23-3-1-2-4-23/h13-16H,1-12H2,(H,21,24)
• InChIKey: SVESWNCOSAVQLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}acetamide
• 别名: 2-(1-adamantyl)-N-{[2-(1-pyrrolidinyl)-1,3-thiazol-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.402072
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3915944
• LogD (pH = 7.4): 3.3919685
• Log P: 3.3919733
• 摩尔折射率: 100.3981 cm^3
• 极化性: 38.839607 Å^3
• 极化表面积: 45.23 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: 2
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.11
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5