(1S,5R)-6-(cyclobutylmethyl)-3-[(3,4-difluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 840278
• 分子式: C19H24F2N2O
• 平均质量: 334.4034664
• 单一同位素质量: 334.18566984
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc(c(cc1)F)F)CC1CCC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CCC1)CN(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H24F2N2O/c20-17-7-4-14(8-18(17)21)9-22-11-15-5-6-16(12-22)23(19(15)24)10-13-2-1-3-13/h4,7-8,13,15-16H,1-3,5-6,9-12H2/t15-,16+/m0/s1
• InChIKey: KSFVEZDMBAZWNN-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-[(3,4-difluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-[(3,4-difluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-(3,4-difluorobenzyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7786928
• LogD (pH = 7.4): 3.0659115
• Log P: 3.182862
• 摩尔折射率: 89.1212 cm^3
• 极化性: 34.157486 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.24
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4