methyl 3-{1-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]piperidin-4-yl}propanoate

• ChemBase编号: 824306
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCC(CC1)CCC(=O)OC)O)CCNCC2
• Canonical SMILES: COC(=O)CCC1CCN(CC1)[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C22H32N2O3/c1-27-19(25)7-6-16-8-14-24(15-9-16)20-17-4-2-3-5-18(17)22(21(20)26)10-12-23-13-11-22/h2-5,16,20-21,23,26H,6-15H2,1H3/t20-,21+/m1/s1
• InChIKey: PHLQFODOQXGSDL-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{1-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]piperidin-4-yl}propanoate
• IUPAC传统名: methyl 3-{1-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]piperidin-4-yl}propanoate
• 别名: methyl 3-{1-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-4-piperidinyl}propanoate

理论计算性质

JChem

• Acid pKa: 13.905108
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.7688046
• LogD (pH = 7.4): -2.645215
• Log P: 1.8391675
• 摩尔折射率: 105.97 cm^3
• 极化性: 41.958645 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.97
• LOG S: -2.59
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5