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

• ChemBase编号: 834751
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: [C@H]1(NC(=O)c2ccc(cc2)OC)[C@@H](C2(c3c1cccc3)CCNCC2)O
• Canonical SMILES: COc1ccc(cc1)C(=O)N[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C21H24N2O3/c1-26-15-8-6-14(7-9-15)20(25)23-18-16-4-2-3-5-17(16)21(19(18)24)10-12-22-13-11-21/h2-9,18-19,22,24H,10-13H2,1H3,(H,23,25)/t18-,19+/m1/s1
• InChIKey: HGBIPJLRAXIRPY-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]-4-methoxybenzamide
• IUPAC传统名: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-4-methoxybenzamide
• 别名: N-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.870078
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.5108283
• LogD (pH = 7.4): -0.576435
• Log P: 1.686714
• 摩尔折射率: 100.1511 cm^3
• 极化性: 38.84207 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.13
• LOG S: -3.59
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 3