(1R,4S)-N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide

• ChemBase编号: 331294
• 分子式: C17H24ClN3O3
• 平均质量: 353.84376
• 单一同位素质量: 353.15061932
• SMILES: [C@]12(C(=O)O[C@@](C1(C)C)(CC2)C)C(=O)NCCn1nc(c(c1C)Cl)C
• Canonical SMILES: O=C([C@@]12CC[C@](C2(C)C)(OC1=O)C)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C17H24ClN3O3/c1-10-12(18)11(2)21(20-10)9-8-19-13(22)17-7-6-16(5,15(17,3)4)24-14(17)23/h6-9H2,1-5H3,(H,19,22)/t16-,17+/m1/s1
• InChIKey: KLDNGGBEGMQDRZ-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.509121
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0753548
• LogD (pH = 7.4): 2.0758815
• Log P: 2.0758882
• 摩尔折射率: 101.4056 cm^3
• 极化性: 35.255966 Å^3
• 极化表面积: 73.22 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: 1.88
• LOG S: -3.39
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 4