3-(2H-1,3-benzodioxol-5-yl)-N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase编号: 767366
• 分子式: C23H26N2O4
• 平均质量: 394.46354
• 单一同位素质量: 394.18925732
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)O)NC(=O)CCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H26N2O4/c26-20(8-6-15-5-7-18-19(13-15)29-14-28-18)25-21-16-3-1-2-4-17(16)23(22(21)27)9-11-24-12-10-23/h1-5,7,13,21-22,24,27H,6,8-12,14H2,(H,25,26)/t21-,22+/m1/s1
• InChIKey: QEDWYXAWWKQIBA-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-yl)-N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• 别名: 3-(1,3-benzodioxol-5-yl)-N-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.023375
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3051876
• LogD (pH = 7.4): -0.37078074
• Log P: 1.8923529
• 摩尔折射率: 108.1072 cm^3
• 极化性: 42.691822 Å^3
• 极化表面积: 79.82 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: 3
• Log P: 2.86
• LOG S: -4.52
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 4