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

• ChemBase编号: 729337
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1([C@H]2CN(Cc3oc(c4n[nH]cc4)cc3)C[C@@H](C1)CC2)CC1CC1
• Canonical SMILES: [nH]1ccc(n1)c1ccc(o1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C19H26N4O/c1-2-14(1)10-23-11-15-3-4-16(23)12-22(9-15)13-17-5-6-19(24-17)18-7-8-20-21-18/h5-8,14-16H,1-4,9-13H2,(H,20,21)/t15-,16+/m0/s1
• InChIKey: BGTXLLRYDKPWLL-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.207331
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8502973
• LogD (pH = 7.4): 0.5102793
• Log P: 2.429933
• 摩尔折射率: 95.1342 cm^3
• 极化性: 37.94149 Å^3
• 极化表面积: 48.3 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: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -2.54
• 极化表面积: 48.3 Å^2
• 可自由旋转的化学键: 5