1-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 517640
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc(OC)ccc1)N1CCC2CC1)C(=O)Cn1nnnc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)Cn1cnnn1
• InChI: InChI=1S/C19H24N6O2/c1-27-15-4-2-3-14(9-15)16-10-25(17(26)11-24-12-20-21-22-24)18-13-5-7-23(8-6-13)19(16)18/h2-4,9,12-13,16,18-19H,5-8,10-11H2,1H3/t16-,18-,19-/m1/s1
• InChIKey: IJTJJXZZYXAJKS-BHIYHBOVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: (2R*,3S*,6R*)-3-(3-methoxyphenyl)-5-(1H-tetrazol-1-ylacetyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.2033634
• LogD (pH = 7.4): -0.4408052
• Log P: 0.25041166
• 摩尔折射率: 112.7463 cm^3
• 极化性: 38.337177 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.49
• LOG S: -3.16
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4