(1R,4S)-N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide

• ChemBase编号: 683916
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: [C@]12(C(=O)O[C@@](C1(C)C)(CC2)C)C(=O)NCCCn1nc(nc1C)C
• Canonical SMILES: Cc1nn(c(n1)C)CCCNC(=O)[C@@]12CC[C@](C2(C)C)(OC1=O)C
• InChI: InChI=1S/C17H26N4O3/c1-11-19-12(2)21(20-11)10-6-9-18-13(22)17-8-7-16(5,15(17,3)4)24-14(17)23/h6-10H2,1-5H3,(H,18,22)/t16-,17+/m1/s1
• InChIKey: OEGPAIAGHXCYGQ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (1R,4S)-N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide
• IUPAC传统名: (1R,4S)-N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide
• 别名: (1R,4S)-N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.178314
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1036459
• LogD (pH = 7.4): 1.1045834
• Log P: 1.1045953
• 摩尔折射率: 99.9642 cm^3
• 极化性: 34.292156 Å^3
• 极化表面积: 86.11 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: 5
• 质子供体: 1
• Log P: -0.3
• LOG S: -2.69
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 5