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

• ChemBase编号: 649084
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: n1nc2c(n1CCC(=O)N1[C@@H](C=CC[C@H]1CC=C)C)cccc2
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)CCn1nnc2c1cccc2)C
• InChI: InChI=1S/C18H22N4O/c1-3-7-15-9-6-8-14(2)22(15)18(23)12-13-21-17-11-5-4-10-16(17)19-20-21/h3-6,8,10-11,14-15H,1,7,9,12-13H2,2H3/t14-,15-/m1/s1
• InChIKey: GQQYNGWJSLHFOM-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,2,3-benzotriazol-1-yl)-1-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]propan-1-one
• IUPAC传统名: 3-(1,2,3-benzotriazol-1-yl)-1-[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]propan-1-one
• 别名: 1-{3-[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydropyridin-1(2H)-yl]-3-oxopropyl}-1H-1,2,3-benzotriazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9209645
• LogD (pH = 7.4): 2.9209688
• Log P: 2.9209688
• 摩尔折射率: 102.785 cm^3
• 极化性: 35.880184 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 3.51
• LOG S: -4.46
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5