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

• ChemBase编号: 349373
• 分子式: C28H35N3O5
• 平均质量: 493.5946
• 单一同位素质量: 493.25767124
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)CC)OCc1cnccc1)CCN(C(=O)CCCC(=O)OC)CC2
• Canonical SMILES: CCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1cccnc1)CCN(CC2)C(=O)CCCC(=O)OC
• InChI: InChI=1S/C28H35N3O5/c1-3-23(32)30-26-21-9-4-5-10-22(21)28(27(26)36-19-20-8-7-15-29-18-20)13-16-31(17-14-28)24(33)11-6-12-25(34)35-2/h4-5,7-10,15,18,26-27H,3,6,11-14,16-17,19H2,1-2H3,(H,30,32)/t26-,27+/m1/s1
• InChIKey: GQSRVNSFUCVAIO-SXOMAYOGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.177182
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8057941
• LogD (pH = 7.4): 1.8651158
• Log P: 1.8659418
• 摩尔折射率: 134.6805 cm^3
• 极化性: 52.75007 Å^3
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.71
• LOG S: -5.21
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 8