(2S,6S)-1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 560709
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: N1(Cc2n(ccn2)CCOC)[C@H](C=C(C[C@@H]1CC=C)C)CC=C
• Canonical SMILES: COCCn1ccnc1CN1[C@@H](CC=C)CC(=C[C@@H]1CC=C)C
• InChI: InChI=1S/C19H29N3O/c1-5-7-17-13-16(3)14-18(8-6-2)22(17)15-19-20-9-10-21(19)11-12-23-4/h5-6,9-10,13,17-18H,1-2,7-8,11-12,14-15H2,3-4H3/t17-,18-/m0/s1
• InChIKey: ZGTBQELLAUPABZ-ROUUACIJSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 3.22
• LOG S: -3.24
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 97.3851 cm^3
• 极化性: 37.31023 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.58468515
• LogD (pH = 7.4): 2.2719185
• Log P: 3.093109