N-[(2R,3R)-2-methoxy-1'-[(5-methylfuran-2-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide

• ChemBase编号: 648407
• 分子式: C28H32N2O3
• 平均质量: 444.56528
• 单一同位素质量: 444.24129289
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)Cc1ccccc1)cccc3)CCN(Cc1oc(cc1)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2ccccc2)c2c(C31CCN(CC3)Cc1ccc(o1)C)cccc2
• InChI: InChI=1S/C28H32N2O3/c1-20-12-13-22(33-20)19-30-16-14-28(15-17-30)24-11-7-6-10-23(24)26(27(28)32-2)29-25(31)18-21-8-4-3-5-9-21/h3-13,26-27H,14-19H2,1-2H3,(H,29,31)/t26-,27+/m1/s1
• InChIKey: UDAZMNRLOVXHNQ-SXOMAYOGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-[(5-methylfuran-2-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-[(5-methylfuran-2-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide
• 别名: N-{(2R*,3R*)-2-methoxy-1'-[(5-methyl-2-furyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.02019
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7282596
• LogD (pH = 7.4): 2.3923862
• Log P: 3.8350062
• 摩尔折射率: 129.9384 cm^3
• 极化性: 50.368313 Å^3
• 极化表面积: 54.71 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: 4.26
• LOG S: -5.79
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5