methyl 5-[(2R,3R)-2-ethoxy-3-(pyridine-3-amido)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-5-oxopentanoate

• ChemBase编号: 336460
• 分子式: C27H33N3O5
• 平均质量: 479.56802
• 单一同位素质量: 479.24202117
• SMILES: C12(c3c([C@@H](NC(=O)c4cnccc4)[C@@H]1OCC)cccc3)CCN(C(=O)CCCC(=O)OC)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)c2cccnc2)c2c(C31CCN(CC3)C(=O)CCCC(=O)OC)cccc2
• InChI: InChI=1S/C27H33N3O5/c1-3-35-25-24(29-26(33)19-8-7-15-28-18-19)20-9-4-5-10-21(20)27(25)13-16-30(17-14-27)22(31)11-6-12-23(32)34-2/h4-5,7-10,15,18,24-25H,3,6,11-14,16-17H2,1-2H3,(H,29,33)/t24-,25+/m1/s1
• InChIKey: IHHDVURUILIQHW-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(2R,3R)-2-ethoxy-3-(pyridine-3-amido)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-5-oxopentanoate
• IUPAC传统名: methyl 5-[(2R,3R)-2-ethoxy-3-(pyridine-3-amido)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-5-oxopentanoate
• 别名: methyl 5-{(2R*,3R*)-2-ethoxy-3-[(3-pyridinylcarbonyl)amino]-2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl}-5-oxopentanoate

理论计算性质

JChem

• Acid pKa: 13.570699
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6468626
• LogD (pH = 7.4): 1.6518508
• Log P: 1.6519152
• 摩尔折射率: 130.8601 cm^3
• 极化性: 50.70534 Å^3
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.14
• LOG S: -5.32
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 6