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

• ChemBase编号: 479666
• 分子式: C18H22F2N2O
• 平均质量: 320.3768864
• 单一同位素质量: 320.17001977
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc(cc(c1)F)F)CC1CC1
• Canonical SMILES: Fc1cc(CN2C[C@@H]3CC[C@H](C2)N(C3=O)CC2CC2)cc(c1)F
• InChI: InChI=1S/C18H22F2N2O/c19-15-5-13(6-16(20)7-15)8-21-10-14-3-4-17(11-21)22(18(14)23)9-12-1-2-12/h5-7,12,14,17H,1-4,8-11H2/t14-,17+/m0/s1
• InChIKey: IYKNHBBEAYNPOP-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-[(3,5-difluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-[(3,5-difluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-(3,5-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): 1.170504
• LogD (pH = 7.4): 2.5745661
• Log P: 2.7382934
• 摩尔折射率: 84.5202 cm^3
• 极化性: 32.32762 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: 2.61
• LOG S: -3.77
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4