(1R,5R)-6-(cyclopropylmethyl)-3-{[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 454854
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S(=O)(=O)(N1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2)c1oc(c2[nH]ncc2)cc1
• Canonical SMILES: O=S(=O)(c1ccc(o1)c1[nH]ncc1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C18H24N4O3S/c23-26(24,18-6-5-17(25-18)16-7-8-19-20-16)22-11-14-3-4-15(12-22)21(10-14)9-13-1-2-13/h5-8,13-15H,1-4,9-12H2,(H,19,20)/t14-,15-/m1/s1
• InChIKey: ZWTMWDQXUOSKOO-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-3-{[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-3-[5-(2H-pyrazol-3-yl)furan-2-ylsulfonyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-{[5-(1H-pyrazol-5-yl)-2-furyl]sulfonyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 10.112472
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1781651
• LogD (pH = 7.4): 0.57958347
• Log P: 1.2453599
• 摩尔折射率: 98.1681 cm^3
• 极化性: 39.850353 Å^3
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -2.73
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 4