(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,2,3,6-tetrahydropyridine

• ChemBase编号: 826964
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)n[nH]c1)CN1[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1Cc1c[nH]nc1c1cc(OC)c(c(c1)OC)OC)C
• InChI: InChI=1S/C22H29N3O3/c1-6-8-18-10-7-9-15(2)25(18)14-17-13-23-24-21(17)16-11-19(26-3)22(28-5)20(12-16)27-4/h6-7,9,11-13,15,18H,1,8,10,14H2,2-5H3,(H,23,24)/t15-,18-/m1/s1
• InChIKey: RMNVVGJGGQEZKT-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,2,3,6-tetrahydropyridine
• IUPAC传统名: (2R,6R)-2-methyl-6-(prop-2-en-1-yl)-1-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-5,6-dihydro-2H-pyridine
• 别名: (2R*,6R*)-2-allyl-6-methyl-1-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• Acid pKa: 14.443488
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6669669
• LogD (pH = 7.4): 2.20562
• Log P: 3.9194934
• 摩尔折射率: 113.5532 cm^3
• 极化性: 44.38361 Å^3
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.66
• LOG S: -3.17
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 5