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

• ChemBase编号: 534954
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: N1(C(=O)c2n[nH]c3c2CCC3)[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)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C23H28N4O/c1-14-5-7-15(8-6-14)18-13-27(21-16-9-11-26(12-10-16)22(18)21)23(28)20-17-3-2-4-19(17)24-25-20/h5-8,16,18,21-22H,2-4,9-13H2,1H3,(H,24,25)/t18-,21-,22-/m1/s1
• InChIKey: IIPCRYPUFGQCTB-STZQEDGTSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-5-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-5-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3S*,6R*)-3-(4-methylphenyl)-5-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• Acid pKa: 13.91858
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5902298
• LogD (pH = 7.4): 2.3636634
• Log P: 3.1834517
• 摩尔折射率: 111.2474 cm^3
• 极化性: 41.88882 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -4.04
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2