1-[(2R,6S)-6-phenyl-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: 318596
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: n1n(c(c(c1C)CCC(=O)N1[C@@H](C=CC[C@H]1CC=C)c1ccccc1)C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)CCc1c(C)nn(c1C)C)c1ccccc1
• InChI: InChI=1S/C23H29N3O/c1-5-10-20-13-9-14-22(19-11-7-6-8-12-19)26(20)23(27)16-15-21-17(2)24-25(4)18(21)3/h5-9,11-12,14,20,22H,1,10,13,15-16H2,2-4H3/t20-,22+/m1/s1
• InChIKey: DDYDHZCFTODFJN-IRLDBZIGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,6S)-6-phenyl-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-[(2S,6R)-2-phenyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: (2R*,6S*)-2-allyl-6-phenyl-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): 3.9605136
• LogD (pH = 7.4): 3.9630022
• Log P: 3.9630342
• 摩尔折射率: 123.2021 cm^3
• 极化性: 42.28224 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.21
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6