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

• ChemBase编号: 556152
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)OC)NC(=O)Cc1ccccc1
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2ccccc2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C22H26N2O2/c1-26-21-20(24-19(25)15-16-7-3-2-4-8-16)17-9-5-6-10-18(17)22(21)11-13-23-14-12-22/h2-10,20-21,23H,11-15H2,1H3,(H,24,25)/t20-,21+/m1/s1
• InChIKey: GSBUBGSQXFJQHY-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.425172
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7514799
• LogD (pH = 7.4): -0.051419914
• Log P: 2.4676774
• 摩尔折射率: 102.4905 cm^3
• 极化性: 40.311264 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.05
• LOG S: -4.36
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 4