(1S,5R)-6-(cyclopropylmethyl)-3-(2,3-difluoro-4-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 667737
• 分子式: C19H22F2N2O3
• 平均质量: 364.3863864
• 单一同位素质量: 364.15984901
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c(c(c(cc3)OC)F)F)C[C@H]1CC2)CC1CC1
• Canonical SMILES: COc1ccc(c(c1F)F)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C19H22F2N2O3/c1-26-15-7-6-14(16(20)17(15)21)19(25)22-9-12-4-5-13(10-22)23(18(12)24)8-11-2-3-11/h6-7,11-13H,2-5,8-10H2,1H3/t12-,13+/m0/s1
• InChIKey: VSTYIXQAQNZYJO-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-(2,3-difluoro-4-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-(2,3-difluoro-4-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-(2,3-difluoro-4-methoxybenzoyl)-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): 1.9372172
• LogD (pH = 7.4): 1.9372178
• Log P: 1.9372178
• 摩尔折射率: 91.3125 cm^3
• 极化性: 34.438507 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: 1.37
• LOG S: -3.03
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4