4-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-ylmethyl]benzoic acid

• ChemBase编号: 682154
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(CC2)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: O[C@H]1[C@H](N)c2c(C31CCN(CC3)Cc1ccc(cc1)C(=O)O)cccc2
• InChI: InChI=1S/C21H24N2O3/c22-18-16-3-1-2-4-17(16)21(19(18)24)9-11-23(12-10-21)13-14-5-7-15(8-6-14)20(25)26/h1-8,18-19,24H,9-13,22H2,(H,25,26)/t18-,19+/m1/s1
• InChIKey: WGYHIILCTFTBCB-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-ylmethyl]benzoic acid
• IUPAC传统名: 4-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-ylmethyl]benzoic acid
• 别名: 4-{[(2R*,3R*)-3-amino-2-hydroxy-2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.693973
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.4502559
• LogD (pH = 7.4): -1.7940562
• Log P: -0.73867875
• 摩尔折射率: 100.7371 cm^3
• 极化性: 39.103294 Å^3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.43
• LOG S: -2.99
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 3