3-ethoxy-1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase编号: 683492
• 分子式: C19H27FN2O2
• 平均质量: 334.4282832
• 单一同位素质量: 334.20565633
• SMILES: N1(C(=O)CCOCC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: CCOCCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H27FN2O2/c1-2-24-10-9-19(23)22-13-16-5-8-18(22)14-21(12-16)11-15-3-6-17(20)7-4-15/h3-4,6-7,16,18H,2,5,8-14H2,1H3/t16-,18+/m0/s1
• InChIKey: VBFLIWGLHRMSJH-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethoxy-1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-ethoxy-1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-6-(3-ethoxypropanoyl)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.37388775
• LogD (pH = 7.4): 1.393217
• Log P: 2.1211438
• 摩尔折射率: 92.8612 cm^3
• 极化性: 35.89498 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.77
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6