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

• ChemBase编号: 426084
• 分子式: C26H31FN2O2
• 平均质量: 422.5349432
• 单一同位素质量: 422.23695646
• SMILES: C12(c3c([C@@H](NC(=O)c4cc(F)ccc4)[C@@H]1OC)cccc3)CCN(C/C(=C/C)/C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2cccc(c2)F)c2c(C31CCN(CC3)C/C(=C/C)/C)cccc2
• InChI: InChI=1S/C26H31FN2O2/c1-4-18(2)17-29-14-12-26(13-15-29)22-11-6-5-10-21(22)23(24(26)31-3)28-25(30)19-8-7-9-20(27)16-19/h4-11,16,23-24H,12-15,17H2,1-3H3,(H,28,30)/b18-4+/t23-,24+/m1/s1
• InChIKey: PPECFEBJECAIDO-AMMRNTOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.327433
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1567936
• LogD (pH = 7.4): 2.7339272
• Log P: 4.374508
• 摩尔折射率: 123.0684 cm^3
• 极化性: 46.85612 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 4.62
• LOG S: -5.68
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4