(2R,3S,6R)-5-(1H-1,2,3-benzotriazole-5-carbonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 447822
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccc(cc1)C)N1CCC2CC1)C(=O)c1cc2nn[nH]c2cc1
• Canonical SMILES: Cc1ccc(cc1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C23H25N5O/c1-14-2-4-15(5-3-14)18-13-28(21-16-8-10-27(11-9-16)22(18)21)23(29)17-6-7-19-20(12-17)25-26-24-19/h2-7,12,16,18,21-22H,8-11,13H2,1H3,(H,24,25,26)/t18-,21-,22-/m1/s1
• InChIKey: MTPBFMFUMJYBAC-STZQEDGTSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-5-(1H-1,2,3-benzotriazole-5-carbonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-5-(1H-1,2,3-benzotriazole-5-carbonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3S*,3aR*,7aR*)-1-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-3-(4-methylphenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• Acid pKa: 7.9072847
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38673583
• LogD (pH = 7.4): 2.0980558
• Log P: 2.4119809
• 摩尔折射率: 113.0194 cm^3
• 极化性: 43.884792 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.58
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2