(2R,6S)-6-phenyl-2-(prop-2-en-1-yl)-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}-1,2,3,6-tetrahydropyridine

• ChemBase编号: 557482
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: c1(C(=O)N2[C@@H](C=CC[C@H]2CC=C)c2ccccc2)cn2c(nnn2)cc1
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1ccc2n(c1)nnn2)c1ccccc1
• InChI: InChI=1S/C20H19N5O/c1-2-7-17-10-6-11-18(15-8-4-3-5-9-15)25(17)20(26)16-12-13-19-21-22-23-24(19)14-16/h2-6,8-9,11-14,17-18H,1,7,10H2/t17-,18+/m1/s1
• InChIKey: BWVCNVHNSPOVKK-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-6-phenyl-2-(prop-2-en-1-yl)-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}-1,2,3,6-tetrahydropyridine
• IUPAC传统名: (2S,6R)-2-phenyl-6-(prop-2-en-1-yl)-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}-5,6-dihydro-2H-pyridine
• 别名: 6-{[(2R*,6S*)-2-allyl-6-phenyl-3,6-dihydropyridin-1(2H)-yl]carbonyl}tetrazolo[1,5-a]pyridine

理论计算性质

JChem

• Log P: 3.6091952
• 摩尔折射率: 113.9979 cm^3
• 极化性: 37.475323 Å^3
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.609195
• LogD (pH = 7.4): 3.6091952

Provided by Chembridge

• Log P: 3.41
• LOG S: -4.63
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0