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

• ChemBase编号: 727517
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: n1n(c(c(c1C)CCC(=O)N1[C@@H](C=CC[C@H]1CC=C)C)C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)CCc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C18H27N3O/c1-6-8-16-10-7-9-13(2)21(16)18(22)12-11-17-14(3)19-20(5)15(17)4/h6-7,9,13,16H,1,8,10-12H2,2-5H3/t13-,16-/m1/s1
• InChIKey: ZWFNQYWQSGHFGE-CZUORRHYSA-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-(trimethyl-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-(trimethylpyrazol-4-yl)propan-1-one
• 别名: (2R*,6R*)-2-allyl-6-methyl-1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5928483
• LogD (pH = 7.4): 2.5953372
• Log P: 2.5953689
• 摩尔折射率: 103.3381 cm^3
• 极化性: 34.516243 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 1.73
• LOG S: -2.88
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5