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

• ChemBase编号: 524061
• 分子式: C22H25NO4
• 平均质量: 367.4382
• 单一同位素质量: 367.17835829
• SMILES: C12(c3c([C@H]([C@@H]1O)OC)cccc3)CCN(Cc1c(C(=O)O)cccc1)CC2
• Canonical SMILES: CO[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C22H25NO4/c1-27-19-17-8-4-5-9-18(17)22(20(19)24)10-12-23(13-11-22)14-15-6-2-3-7-16(15)21(25)26/h2-9,19-20,24H,10-14H2,1H3,(H,25,26)/t19-,20+/m1/s1
• InChIKey: PJLZWGQIEAUBGJ-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2572186
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.04520974
• LogD (pH = 7.4): -0.051253535
• Log P: -0.044030514
• 摩尔折射率: 103.8308 cm^3
• 极化性: 40.109478 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.65
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4