ethyl 5-{[(2R,3R)-2-ethoxy-3-propanamido-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]carbonyl}-2,4-dimethyl-1H-pyrrole-3-carboxylate

• ChemBase编号: 489341
• 分子式: C28H37N3O5
• 平均质量: 495.61048
• 单一同位素质量: 495.2733213
• SMILES: c1(c(c(c([nH]1)C)C(=O)OCC)C)C(=O)N1CCC2(c3c([C@H]([C@@H]2OCC)NC(=O)CC)cccc3)CC1
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)C(=O)c1[nH]c(c(c1C)C(=O)OCC)C)cccc2
• InChI: InChI=1S/C28H37N3O5/c1-6-21(32)30-24-19-11-9-10-12-20(19)28(25(24)35-7-2)13-15-31(16-14-28)26(33)23-17(4)22(18(5)29-23)27(34)36-8-3/h9-12,24-25,29H,6-8,13-16H2,1-5H3,(H,30,32)/t24-,25+/m1/s1
• InChIKey: HQVTXPREWWDGTB-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{[(2R,3R)-2-ethoxy-3-propanamido-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]carbonyl}-2,4-dimethyl-1H-pyrrole-3-carboxylate
• IUPAC传统名: ethyl 5-{[(2R,3R)-2-ethoxy-3-propanamido-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]carbonyl}-2,4-dimethyl-1H-pyrrole-3-carboxylate
• 别名: ethyl 5-{[(2R*,3R*)-2-ethoxy-3-(propionylamino)-2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl]carbonyl}-2,4-dimethyl-1H-pyrrole-3-carboxylate

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 11.0905905
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2279496
• LogD (pH = 7.4): 3.227873
• Log P: 3.2279508
• 摩尔折射率: 138.9816 cm^3
• 极化性: 52.819828 Å^3
• 极化表面积: 100.73 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2
• Log P: 3.25
• LOG S: -7.61
• 极化表面积: 100.73 Å^2