N-[(2R,3R)-2-hydroxy-1'-[(2-hydroxy-3-methoxyphenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide

• ChemBase编号: 373396
• 分子式: C28H30N2O4
• 平均质量: 458.5488
• 单一同位素质量: 458.22055745
• SMILES: C12([C@H]([C@H](NC(=O)c3ccccc3)c3c1cccc3)O)CCN(Cc1c(c(OC)ccc1)O)CC2
• Canonical SMILES: COc1cccc(c1O)CN1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)NC(=O)c1ccccc1
• InChI: InChI=1S/C28H30N2O4/c1-34-23-13-7-10-20(25(23)31)18-30-16-14-28(15-17-30)22-12-6-5-11-21(22)24(26(28)32)29-27(33)19-8-3-2-4-9-19/h2-13,24,26,31-32H,14-18H2,1H3,(H,29,33)/t24-,26+/m1/s1
• InChIKey: CUIKQVGSSOVZSK-RSXGOPAZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-hydroxy-1'-[(2-hydroxy-3-methoxyphenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide
• IUPAC传统名: N-[(2R,3R)-2-hydroxy-1'-[(2-hydroxy-3-methoxyphenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide
• 别名: N-[(2R*,3R*)-2-hydroxy-1'-(2-hydroxy-3-methoxybenzyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]benzamide

理论计算性质

Provided by Chembridge

• LOG S: -4.67
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 3
• Log P: 3.04

JChem

• 摩尔折射率: 132.0393 cm^3
• 极化性: 50.883213 Å^3
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 8.658507
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.22672275
• LogD (pH = 7.4): 1.7359504
• Log P: 2.795073