methyl 3-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propanoate

• ChemBase编号: 611497
• 分子式: C19H25FN2O2
• 平均质量: 332.4124032
• 单一同位素质量: 332.19000627
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C19H25FN2O2/c1-24-17(23)8-11-22-12-16(13-2-4-15(20)5-3-13)19-18(22)14-6-9-21(19)10-7-14/h2-5,14,16,18-19H,6-12H2,1H3/t16-,18+,19+/m0/s1
• InChIKey: HGBQOYNVSWTLQB-QXAKKESOSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propanoate
• IUPAC传统名: methyl 3-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propanoate
• 别名: methyl 3-[(3R*,3aR*,7aR*)-3-(4-fluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]propanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5436158
• LogD (pH = 7.4): -0.11015763
• Log P: 2.13074
• 摩尔折射率: 90.8059 cm^3
• 极化性: 35.48085 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: 4
• 质子供体: 0
• Log P: 2.5
• LOG S: -2.75
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5