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

• ChemBase编号: 418891
• 分子式: C20H27FN2O3
• 平均质量: 362.4383832
• 单一同位素质量: 362.20057095
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(cc(c(c3)OC)OC)F)C[C@H]1CC2)CC1CC1
• Canonical SMILES: COc1cc(F)c(cc1OC)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C20H27FN2O3/c1-25-18-7-15(17(21)8-19(18)26-2)11-22-10-14-5-6-16(12-22)23(20(14)24)9-13-3-4-13/h7-8,13-14,16H,3-6,9-12H2,1-2H3/t14-,16+/m0/s1
• InChIKey: CGZQIMHAXXRVBL-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-(2-fluoro-4,5-dimethoxybenzyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.82373863
• LogD (pH = 7.4): 2.1497233
• Log P: 2.280249
• 摩尔折射率: 97.2302 cm^3
• 极化性: 37.693783 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.88
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6