1-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propan-1-one

• ChemBase编号: 656987
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: N1([C@H](C=C(C[C@@H]1CC=C)C)CC=C)C(=O)CCc1nnc(o1)CCc1ccccc1
• Canonical SMILES: C=CC[C@H]1CC(=C[C@@H](N1C(=O)CCc1nnc(o1)CCc1ccccc1)CC=C)C
• InChI: InChI=1S/C25H31N3O2/c1-4-9-21-17-19(3)18-22(10-5-2)28(21)25(29)16-15-24-27-26-23(30-24)14-13-20-11-7-6-8-12-20/h4-8,11-12,17,21-22H,1-2,9-10,13-16,18H2,3H3/t21-,22-/m0/s1
• InChIKey: VIYNHQIGYOULDO-VXKWHMMOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propan-1-one
• IUPAC传统名: 1-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propan-1-one
• 别名: (2S*,6S*)-2,6-diallyl-4-methyl-1-{3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanoyl}-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9920642
• LogD (pH = 7.4): 3.9920652
• Log P: 3.9920652
• 摩尔折射率: 122.2592 cm^3
• 极化性: 45.93915 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.79
• LOG S: -6.25
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 10