3-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase编号: 741753
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c1(C(=O)N2[C@@H](C=CC[C@H]2CC=C)C)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1cc2CCCCc2[nH]c1=O)C
• InChI: InChI=1S/C19H24N2O2/c1-3-7-15-10-6-8-13(2)21(15)19(23)16-12-14-9-4-5-11-17(14)20-18(16)22/h3,6,8,12-13,15H,1,4-5,7,9-11H2,2H3,(H,20,22)/t13-,15-/m1/s1
• InChIKey: OXORVLLCSXSLSU-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 3-[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine-1-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one
• 别名: 3-{[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydropyridin-1(2H)-yl]carbonyl}-5,6,7,8-tetrahydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.963228
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3339152
• LogD (pH = 7.4): 2.3338134
• Log P: 2.3339188
• 摩尔折射率: 94.2704 cm^3
• 极化性: 34.98799 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.6
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 3