N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2,3-dihydro-1-benzofuran-5-carboxamide

• ChemBase编号: 861466
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: [C@H]1(NC(=O)c2cc3c(OCC3)cc2)[C@@H](C2(c3c1cccc3)CCNCC2)OC
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccc3c(c2)CCO3)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C23H26N2O3/c1-27-21-20(25-22(26)16-6-7-19-15(14-16)8-13-28-19)17-4-2-3-5-18(17)23(21)9-11-24-12-10-23/h2-7,14,20-21,24H,8-13H2,1H3,(H,25,26)/t20-,21+/m1/s1
• InChIKey: FOJAGLHEZGSOHU-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.01259
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8494292
• LogD (pH = 7.4): -0.14938228
• Log P: 2.369729
• 摩尔折射率: 108.2119 cm^3
• 极化性: 41.790703 Å^3
• 极化表面积: 59.59 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: 2
• Log P: 2.7
• LOG S: -4.26
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 3