(1S,5R)-6-(cyclopropylmethyl)-3-[(5-fluoro-2-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 485622
• 分子式: C19H25FN2O2
• 平均质量: 332.4124032
• 单一同位素质量: 332.19000627
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(ccc(c3)F)OC)C[C@H]1CC2)CC1CC1
• Canonical SMILES: COc1ccc(cc1CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1)F
• InChI: InChI=1S/C19H25FN2O2/c1-24-18-7-5-16(20)8-15(18)11-21-10-14-4-6-17(12-21)22(19(14)23)9-13-2-3-13/h5,7-8,13-14,17H,2-4,6,9-12H2,1H3/t14-,17+/m0/s1
• InChIKey: UAXSLFCYPNBLLC-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-[(5-fluoro-2-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-[(5-fluoro-2-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-(5-fluoro-2-methoxybenzyl)-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): 0.69924796
• LogD (pH = 7.4): 2.2103775
• Log P: 2.4379203
• 摩尔折射率: 90.767 cm^3
• 极化性: 35.156353 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.77
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5