(2R,3R,6R)-5-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 323716
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N1[C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: O=C(c1cnn2c1n(C)cc2)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C22H25N5O/c1-24-11-12-27-21(24)17(13-23-27)22(28)26-14-18(15-5-3-2-4-6-15)20-19(26)16-7-9-25(20)10-8-16/h2-6,11-13,16,18-20H,7-10,14H2,1H3/t18-,19+,20+/m0/s1
• InChIKey: SJWXWJOSXUSWLC-XUVXKRRUSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-{1-methylpyrazolo[1,5-a]imidazole-7-carbonyl}-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-[(1-methyl-1H-imidazo[1,2-b]pyrazol-7-yl)carbonyl]-3-phenyloctahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.36590073
• LogD (pH = 7.4): 1.4073738
• Log P: 2.3203125
• 摩尔折射率: 118.5714 cm^3
• 极化性: 41.092773 Å^3
• 极化表面积: 45.78 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: 0
• Log P: 1.52
• LOG S: -3.23
• 极化表面积: 45.78 Å^2
• 可自由旋转的化学键: 2