ethyl 4-[(2R,3R)-2-hydroxy-3-(2-phenylacetamido)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]piperidine-1-carboxylate

• ChemBase编号: 638177
• 分子式: C29H37N3O4
• 平均质量: 491.62178
• 单一同位素质量: 491.27840668
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)Cc1ccccc1)O)CCN(C1CCN(C(=O)OCC)CC1)CC2
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C29H37N3O4/c1-2-36-28(35)32-16-12-22(13-17-32)31-18-14-29(15-19-31)24-11-7-6-10-23(24)26(27(29)34)30-25(33)20-21-8-4-3-5-9-21/h3-11,22,26-27,34H,2,12-20H2,1H3,(H,30,33)/t26-,27+/m1/s1
• InChIKey: XSXZKNLPBDEVGV-SXOMAYOGSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(2R,3R)-2-hydroxy-3-(2-phenylacetamido)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[(2R,3R)-2-hydroxy-3-(2-phenylacetamido)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]piperidine-1-carboxylate
• 别名: ethyl 4-{(2R*,3R*)-2-hydroxy-3-[(phenylacetyl)amino]-2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl}-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.311133
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7918463
• LogD (pH = 7.4): 0.7732878
• Log P: 2.4373982
• 摩尔折射率: 139.1285 cm^3
• 极化性: 54.290012 Å^3
• 极化表面积: 82.11 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: 5
• 质子供体: 2
• Log P: 2.92
• LOG S: -6.13
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4