N-[(2R,3R)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-4-carboxamide

• ChemBase编号: 464286
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: [C@H]1(NC(=O)c2ccncc2)[C@@H](C2(c3c1cccc3)CCNCC2)OCC
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)c2ccncc2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C21H25N3O2/c1-2-26-19-18(24-20(25)15-7-11-22-12-8-15)16-5-3-4-6-17(16)21(19)9-13-23-14-10-21/h3-8,11-12,18-19,23H,2,9-10,13-14H2,1H3,(H,24,25)/t18-,19+/m1/s1
• InChIKey: KHDCKBUXRFAJGR-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.020689
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5955349
• LogD (pH = 7.4): -0.89249784
• Log P: 1.6266474
• 摩尔折射率: 101.0308 cm^3
• 极化性: 39.18466 Å^3
• 极化表面积: 63.25 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: 4
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.29
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 4