(1R,4S)-1,7,7-trimethyl-4-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-2-oxabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 495648
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: [C@]12(C(=O)O[C@@](C1(C)C)(CC2)C)C(=O)N1CCC(c2cc(n[nH]2)C(C)C)CC1
• Canonical SMILES: O=C1O[C@]2(C([C@@]1(CC2)C(=O)N1CCC(CC1)c1[nH]nc(c1)C(C)C)(C)C)C
• InChI: InChI=1S/C21H31N3O3/c1-13(2)15-12-16(23-22-15)14-6-10-24(11-7-14)17(25)21-9-8-20(5,19(21,3)4)27-18(21)26/h12-14H,6-11H2,1-5H3,(H,22,23)/t20-,21+/m1/s1
• InChIKey: ZQHONPQROYJXPD-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4S)-1,7,7-trimethyl-4-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-2-oxabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1R,4S)-4-[4-(5-isopropyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-1,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
• 别名: (1R,4S)-4-{[4-(3-isopropyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-1,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 14.736057
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9265265
• LogD (pH = 7.4): 2.92731
• Log P: 2.92732
• 摩尔折射率: 102.9843 cm^3
• 极化性: 40.00678 Å^3
• 极化表面积: 75.29 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: 2.51
• LOG S: -4.07
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 3