(1S,5R)-3-({4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 374853
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C1(=O)N[C@@H]2CN(C[C@H]1CCC2)Cc1ccc(cc1)OCCn1cncc1
• Canonical SMILES: O=C1N[C@H]2CCC[C@@H]1CN(C2)Cc1ccc(cc1)OCCn1ccnc1
• InChI: InChI=1S/C20H26N4O2/c25-20-17-2-1-3-18(22-20)14-24(13-17)12-16-4-6-19(7-5-16)26-11-10-23-9-8-21-15-23/h4-9,15,17-18H,1-3,10-14H2,(H,22,25)/t17-,18+/m1/s1
• InChIKey: WBPQZNMGRNJUIU-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-({4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC传统名: (1S,5R)-3-({4-[2-(imidazol-1-yl)ethoxy]phenyl}methyl)-3,9-diazabicyclo[3.3.2]decan-10-one
• 别名: (1S*,5R*)-3-{4-[2-(1H-imidazol-1-yl)ethoxy]benzyl}-3,9-diazabicyclo[3.3.2]decan-10-one

理论计算性质

JChem

• Acid pKa: 14.157236
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9481308
• LogD (pH = 7.4): 0.20594823
• Log P: 1.6424606
• 摩尔折射率: 100.2534 cm^3
• 极化性: 38.86373 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.27
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6