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

• ChemBase编号: 454763
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)C(=O)c1cc2nn[nH]c2cc1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C22H23N5O/c28-22(16-6-7-18-19(12-16)24-25-23-18)27-13-17(14-4-2-1-3-5-14)21-20(27)15-8-10-26(21)11-9-15/h1-7,12,15,17,20-21H,8-11,13H2,(H,23,24,25)/t17-,20+,21+/m0/s1
• InChIKey: ACFHOROEBIJULP-IOMROCGXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.889691
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.095634304
• LogD (pH = 7.4): 1.6159108
• Log P: 1.9210473
• 摩尔折射率: 107.9782 cm^3
• 极化性: 42.119263 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: 2.53
• LOG S: -4.08
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2