2-[(2R,3R)-3-[benzyl(methyl)amino]-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]acetic acid

• ChemBase编号: 474442
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(Cc1ccccc1)C)O)CCN(CC(=O)O)CC2
• Canonical SMILES: OC(=O)CN1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N(Cc1ccccc1)C
• InChI: InChI=1S/C23H28N2O3/c1-24(15-17-7-3-2-4-8-17)21-18-9-5-6-10-19(18)23(22(21)28)11-13-25(14-12-23)16-20(26)27/h2-10,21-22,28H,11-16H2,1H3,(H,26,27)/t21-,22+/m1/s1
• InChIKey: RXDTYAOWUJRDJM-YADHBBJMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.422536
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1590333
• LogD (pH = 7.4): -1.4438047
• Log P: -0.38177618
• 摩尔折射率: 109.6348 cm^3
• 极化性: 42.819202 Å^3
• 极化表面积: 64.01 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: 0.45
• LOG S: -4.43
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5