(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 858678
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: N1([C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2)Cc1oc(c2n[nH]cc2)cc1
• Canonical SMILES: Cc1nc[nH]c1CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C20H26N6O/c1-14-19(22-13-21-14)12-25-8-15-2-3-16(10-25)26(9-15)11-17-4-5-20(27-17)18-6-7-23-24-18/h4-7,13,15-16H,2-3,8-12H2,1H3,(H,21,22)(H,23,24)/t15-,16+/m0/s1
• InChIKey: PJYHAZFCIWUKAT-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-6-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 13.149709
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6956215
• LogD (pH = 7.4): -0.19893515
• Log P: 1.3067302
• 摩尔折射率: 105.2286 cm^3
• 极化性: 41.30516 Å^3
• 极化表面积: 76.98 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: 2
• Log P: 0.97
• LOG S: -1.69
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 5