1-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 660172
• 分子式: C15H21N3O
• 平均质量: 259.34674
• 单一同位素质量: 259.16846231
• SMILES: N1(C(=O)CCc2c[nH]nc2)[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)CCc1c[nH]nc1)C
• InChI: InChI=1S/C15H21N3O/c1-3-5-14-7-4-6-12(2)18(14)15(19)9-8-13-10-16-17-11-13/h3-4,6,10-12,14H,1,5,7-9H2,2H3,(H,16,17)/t12-,14-/m1/s1
• InChIKey: PSWSVSRGOMBWQE-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
• 别名: (2R*,6R*)-2-allyl-6-methyl-1-[3-(1H-pyrazol-4-yl)propanoyl]-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• Acid pKa: 14.310016
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.140618
• LogD (pH = 7.4): 2.1407595
• Log P: 2.1407614
• 摩尔折射率: 78.3809 cm^3
• 极化性: 29.229261 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.22
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5