methyl 4-oxo-4-[(2R,3R)-3-propanamido-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]butanoate

• ChemBase编号: 440422
• 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)CC)OCc1cnccc1)CCN(C(=O)CCC(=O)OC)CC2
• Canonical SMILES: CCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1cccnc1)CCN(CC2)C(=O)CCC(=O)OC
• InChI: InChI=1S/C27H33N3O5/c1-3-22(31)29-25-20-8-4-5-9-21(20)27(26(25)35-18-19-7-6-14-28-17-19)12-15-30(16-13-27)23(32)10-11-24(33)34-2/h4-9,14,17,25-26H,3,10-13,15-16,18H2,1-2H3,(H,29,31)/t25-,26+/m1/s1
• InChIKey: DOSKQVRQHSDYDK-FTJBHMTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.20074
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3612255
• LogD (pH = 7.4): 1.4205471
• Log P: 1.421373
• 摩尔折射率: 130.0795 cm^3
• 极化性: 50.912285 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: 1.48
• LOG S: -4.93
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 7