(2R,3S,6R)-3-(3-methoxyphenyl)-5-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 828523
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)c2nonc2C)[C@H]2[C@@H]([C@H](C1)c1cc(OC)ccc1)N1CCC2CC1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1nonc1C
• InChI: InChI=1S/C20H24N4O3/c1-12-17(22-27-21-12)20(25)24-11-16(14-4-3-5-15(10-14)26-2)19-18(24)13-6-8-23(19)9-7-13/h3-5,10,13,16,18-19H,6-9,11H2,1-2H3/t16-,18-,19-/m1/s1
• InChIKey: AOGWGBAVKJHQMZ-BHIYHBOVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-3-(3-methoxyphenyl)-5-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-3-(3-methoxyphenyl)-5-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3S*,6R*)-3-(3-methoxyphenyl)-5-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8740653
• LogD (pH = 7.4): 0.7792504
• Log P: 1.1566112
• 摩尔折射率: 101.0314 cm^3
• 极化性: 38.108116 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.51
• LOG S: -4.03
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 3