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

• ChemBase编号: 330088
• 分子式: C29H30N2O4
• 平均质量: 470.5595
• 单一同位素质量: 470.22055745
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)Cc1ccccc1)cccc3)CCN(C(=O)c1ccc(cc1)O)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2ccccc2)c2c(C31CCN(CC3)C(=O)c1ccc(cc1)O)cccc2
• InChI: InChI=1S/C29H30N2O4/c1-35-27-26(30-25(33)19-20-7-3-2-4-8-20)23-9-5-6-10-24(23)29(27)15-17-31(18-16-29)28(34)21-11-13-22(32)14-12-21/h2-14,26-27,32H,15-19H2,1H3,(H,30,33)/t26-,27+/m1/s1
• InChIKey: NFAROXMHWZISMX-SXOMAYOGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 51.80168 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 8.462111
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6277578
• LogD (pH = 7.4): 3.5923715
• Log P: 3.6282287
• 摩尔折射率: 134.7078 cm^3

Provided by Chembridge

• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 3.09
• LOG S: -6.36