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

• ChemBase编号: 386979
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: N1(C(=O)c2cc(n[nH]2)C2CC2)[C@H]2[C@@H]([C@H](C1)c1ccc(cc1)C)N1CCC2CC1
• Canonical SMILES: Cc1ccc(cc1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C23H28N4O/c1-14-2-4-15(5-3-14)18-13-27(21-17-8-10-26(11-9-17)22(18)21)23(28)20-12-19(24-25-20)16-6-7-16/h2-5,12,16-18,21-22H,6-11,13H2,1H3,(H,24,25)/t18-,21-,22-/m1/s1
• InChIKey: DQMDARVJJOWPTJ-STZQEDGTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.696435
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1939159
• LogD (pH = 7.4): 1.965723
• Log P: 2.709038
• 摩尔折射率: 110.5749 cm^3
• 极化性: 41.963 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.98
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3