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

• ChemBase编号: 439103
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: N1(C(=O)c2n[nH]c3c2CCC3)[C@H]2[C@@H]([C@@H](C1)c1cc(OC)ccc1)N1CCC2CC1
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C23H28N4O2/c1-29-16-5-2-4-15(12-16)18-13-27(21-14-8-10-26(11-9-14)22(18)21)23(28)20-17-6-3-7-19(17)24-25-20/h2,4-5,12,14,18,21-22H,3,6-11,13H2,1H3,(H,24,25)/t18-,21+,22+/m0/s1
• InChIKey: MYGOBWDFCOSPRU-VLCRHTCISA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(3-methoxyphenyl)-1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• Acid pKa: 13.918579
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2624182
• LogD (pH = 7.4): 1.9866047
• Log P: 2.512359
• 摩尔折射率: 112.6694 cm^3
• 极化性: 42.644867 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.68
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3