(1S,5R)-3-(2,6-difluoro-3-methoxybenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 517312
• 分子式: C18H22F2N2O3
• 平均质量: 352.3756864
• 单一同位素质量: 352.15984901
• SMILES: N1(C(=O)c2c(c(ccc2F)OC)F)C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1c(F)ccc(c1F)OC
• InChI: InChI=1S/C18H22F2N2O3/c1-3-8-22-12-5-4-11(17(22)23)9-21(10-12)18(24)15-13(19)6-7-14(25-2)16(15)20/h6-7,11-12H,3-5,8-10H2,1-2H3/t11-,12+/m0/s1
• InChIKey: VUJWASJZPLCAQZ-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2,6-difluoro-3-methoxybenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2,6-difluoro-3-methoxybenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2,6-difluoro-3-methoxybenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0359707
• LogD (pH = 7.4): 2.035971
• Log P: 2.035971
• 摩尔折射率: 88.6431 cm^3
• 极化性: 33.326576 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.71
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4