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

• ChemBase编号: 461730
• 分子式: C20H24F2N2O2
• 平均质量: 362.4135664
• 单一同位素质量: 362.18058446
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCc3c(cc(cc3)F)F)C[C@H]1CC2)CC1CC1
• Canonical SMILES: Fc1ccc(c(c1)F)CCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C20H24F2N2O2/c21-16-6-3-14(18(22)9-16)5-8-19(25)23-11-15-4-7-17(12-23)24(20(15)26)10-13-1-2-13/h3,6,9,13,15,17H,1-2,4-5,7-8,10-12H2/t15-,17+/m0/s1
• InChIKey: MGMPMRHMVBCCFW-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-[3-(2,4-difluorophenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-[3-(2,4-difluorophenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[3-(2,4-difluorophenyl)propanoyl]-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): 2.5196223
• LogD (pH = 7.4): 2.5196233
• Log P: 2.5196233
• 摩尔折射率: 93.5017 cm^3
• 极化性: 35.739597 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.15
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5