2-{4-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-1,2,3-triazol-1-yl}ethan-1-amine

• ChemBase编号: 706815
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: N1(C(=O)c2nnn(c2)CCN)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)C
• InChI: InChI=1S/C21H28N6O/c1-14-2-4-15(5-3-14)17-12-27(19-16-6-9-25(10-7-16)20(17)19)21(28)18-13-26(11-8-22)24-23-18/h2-5,13,16-17,19-20H,6-12,22H2,1H3/t17-,19+,20+/m0/s1
• InChIKey: KIFVBPDIADODGO-DFQSSKMNSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-1H-1,2,3-triazol-1-yl}ethan-1-amine
• IUPAC传统名: 2-{4-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-1,2,3-triazol-1-yl}ethanamine
• 别名: 2-(4-{[(3R*,3aR*,7aR*)-3-(4-methylphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}-1H-1,2,3-triazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.1983943
• LogD (pH = 7.4): -1.5988644
• Log P: 1.3574888
• 摩尔折射率: 119.8575 cm^3
• 极化性: 41.50584 Å^3
• 极化表面积: 80.28 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: 5
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.5
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 4