4-fluoro-N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide

• ChemBase编号: 793167
• 分子式: C21H23FN2O2
• 平均质量: 354.4179232
• 单一同位素质量: 354.17435621
• SMILES: [C@H]1(NC(=O)c2ccc(cc2)F)[C@@H](C2(c3c1cccc3)CCNCC2)OC
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccc(cc2)F)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C21H23FN2O2/c1-26-19-18(24-20(25)14-6-8-15(22)9-7-14)16-4-2-3-5-17(16)21(19)10-12-23-13-11-21/h2-9,18-19,23H,10-13H2,1H3,(H,24,25)/t18-,19+/m1/s1
• InChIKey: VBMNSBZOAGXPTN-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide
• IUPAC传统名: 4-fluoro-N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide
• 别名: 4-fluoro-N-[(2R*,3R*)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]benzamide

理论计算性质

JChem

• Acid pKa: 14.4765625
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5889444
• LogD (pH = 7.4): 0.111103535
• Log P: 2.6302137
• 摩尔折射率: 98.6555 cm^3
• 极化性: 37.894184 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.25
• LOG S: -4.56
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 3