N-[(2R,3R)-1'-[(3-fluorophenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxybenzamide

• ChemBase编号: 319864
• 分子式: C29H31FN2O3
• 平均质量: 474.5664432
• 单一同位素质量: 474.23187108
• SMILES: C12(c3c([C@@H](NC(=O)c4c(OC)cccc4)[C@@H]1OC)cccc3)CCN(Cc1cc(F)ccc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccccc2OC)c2c(C31CCN(CC3)Cc1cccc(c1)F)cccc2
• InChI: InChI=1S/C29H31FN2O3/c1-34-25-13-6-4-11-23(25)28(33)31-26-22-10-3-5-12-24(22)29(27(26)35-2)14-16-32(17-15-29)19-20-8-7-9-21(30)18-20/h3-13,18,26-27H,14-17,19H2,1-2H3,(H,31,33)/t26-,27+/m1/s1
• InChIKey: UARDSKDBFMOADL-SXOMAYOGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.178432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7843553
• LogD (pH = 7.4): 3.548853
• Log P: 4.580064
• 摩尔折射率: 135.026 cm^3
• 极化性: 51.842724 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 4.8
• LOG S: -5.69
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4