methyl 6-{[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}pyridine-2-carboxylate

• ChemBase编号: 434845
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: N1([C@H](C=C(C[C@@H]1CC=C)C)CC=C)Cc1nc(C(=O)OC)ccc1
• Canonical SMILES: C=CC[C@H]1CC(=C[C@@H](N1Cc1cccc(n1)C(=O)OC)CC=C)C
• InChI: InChI=1S/C20H26N2O2/c1-5-8-17-12-15(3)13-18(9-6-2)22(17)14-16-10-7-11-19(21-16)20(23)24-4/h5-7,10-12,17-18H,1-2,8-9,13-14H2,3-4H3/t17-,18-/m0/s1
• InChIKey: YNCWYCUQGUGJNG-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}pyridine-2-carboxylate
• IUPAC传统名: methyl 6-{[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl}pyridine-2-carboxylate
• 别名: methyl 6-{[(2S*,6S*)-2,6-diallyl-4-methyl-3,6-dihydropyridin-1(2H)-yl]methyl}pyridine-2-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.540259
• LogD (pH = 7.4): 3.3052468
• Log P: 4.0148387
• 摩尔折射率: 98.1373 cm^3
• 极化性: 37.88209 Å^3
• 极化表面积: 42.43 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: 4
• 质子供体: 0
• Log P: 3.81
• LOG S: -3.83
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8