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

• ChemBase编号: 739918
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: [C@H]1(NC(=O)c2cc3c(OCO3)cc2)[C@@H](C2(c3c1cccc3)CCNCC2)O
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)N[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C21H22N2O4/c24-19-18(23-20(25)13-5-6-16-17(11-13)27-12-26-16)14-3-1-2-4-15(14)21(19)7-9-22-10-8-21/h1-6,11,18-19,22,24H,7-10,12H2,(H,23,25)/t18-,19+/m1/s1
• InChIKey: VPQLTABQHPJEAZ-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.83884
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.7299235
• LogD (pH = 7.4): -0.7955301
• Log P: 1.4676188
• 摩尔折射率: 99.4548 cm^3
• 极化性: 38.79876 Å^3
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.38
• LOG S: -3.05
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 2