6-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-N-ethylpyridine-3-carboxamide

• ChemBase编号: 822838
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(c1ncc(C(=O)NCC)cc1)CC2
• Canonical SMILES: CCNC(=O)c1ccc(nc1)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C21H26N4O2/c1-2-23-20(27)14-7-8-17(24-13-14)25-11-9-21(10-12-25)16-6-4-3-5-15(16)18(22)19(21)26/h3-8,13,18-19,26H,2,9-12,22H2,1H3,(H,23,27)/t18-,19+/m1/s1
• InChIKey: BWOAEELQNAJDJP-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-N-ethylpyridine-3-carboxamide
• IUPAC传统名: 6-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-N-ethylpyridine-3-carboxamide
• 别名: 6-[(2R*,3R*)-3-amino-2-hydroxy-2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl]-N-ethylnicotinamide

理论计算性质

Provided by Chembridge

• Log P: 1.64
• LOG S: -3.27
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 3

JChem

• 摩尔折射率: 106.2471 cm^3
• 极化性: 40.17325 Å^3
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.840578
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.7710019
• LogD (pH = 7.4): -0.4628477
• Log P: 1.2534419