(1S,5R)-3-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 664321
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1oc(c2n[nH]cc2)cc1)Cc1ncccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccn1)CN(C2)Cc1ccc(o1)c1cc[nH]n1
• InChI: InChI=1S/C21H23N5O2/c27-21-15-4-5-17(26(21)12-16-3-1-2-9-22-16)13-25(11-15)14-18-6-7-20(28-18)19-8-10-23-24-19/h1-3,6-10,15,17H,4-5,11-14H2,(H,23,24)/t15-,17+/m0/s1
• InChIKey: VIRQXSUSKNZZJL-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 13.20728
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.62394774
• LogD (pH = 7.4): 1.0947063
• Log P: 1.5780923
• 摩尔折射率: 104.7989 cm^3
• 极化性: 41.504578 Å^3
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -1.59
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 5