methyl 5-[(2R,3R)-3-acetamido-2-(pyridin-4-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-5-oxopentanoate

• ChemBase编号: 388666
• 分子式: C27H33N3O5
• 平均质量: 479.56802
• 单一同位素质量: 479.24202117
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)C)OCc1ccncc1)CCN(C(=O)CCCC(=O)OC)CC2
• Canonical SMILES: COC(=O)CCCC(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2OCc1ccncc1)NC(=O)C
• InChI: InChI=1S/C27H33N3O5/c1-19(31)29-25-21-6-3-4-7-22(21)27(26(25)35-18-20-10-14-28-15-11-20)12-16-30(17-13-27)23(32)8-5-9-24(33)34-2/h3-4,6-7,10-11,14-15,25-26H,5,8-9,12-13,16-18H2,1-2H3,(H,29,31)/t25-,26+/m1/s1
• InChIKey: NMSJOAPTYVECKE-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(2R,3R)-3-acetamido-2-(pyridin-4-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-5-oxopentanoate
• IUPAC传统名: methyl 5-[(2R,3R)-3-acetamido-2-(pyridin-4-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-5-oxopentanoate
• 别名: methyl 5-[(2R*,3R*)-3-(acetylamino)-2-(4-pyridinylmethoxy)-2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl]-5-oxopentanoate

理论计算性质

JChem

• Acid pKa: 13.215218
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0609782
• LogD (pH = 7.4): 1.1638743
• Log P: 1.1654059
• 摩尔折射率: 130.0536 cm^3
• 极化性: 50.91196 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: 1.18
• LOG S: -4.54
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 8