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

• ChemBase编号: 588284
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(CC)C)O)CCN(c1ncc(C(=O)N)cc1)CC2
• Canonical SMILES: CCN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)c1ccc(cn1)C(=O)N)C
• InChI: InChI=1S/C22H28N4O2/c1-3-25(2)19-16-6-4-5-7-17(16)22(20(19)27)10-12-26(13-11-22)18-9-8-15(14-24-18)21(23)28/h4-9,14,19-20,27H,3,10-13H2,1-2H3,(H2,23,28)/t19-,20+/m1/s1
• InChIKey: QYZNTFFWQFXXGO-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2R,3R)-3-[ethyl(methyl)amino]-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]pyridine-3-carboxamide
• IUPAC传统名: 6-[(2R,3R)-3-[ethyl(methyl)amino]-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]pyridine-3-carboxamide
• 别名: 6-{(2R*,3R*)-3-[ethyl(methyl)amino]-2-hydroxy-2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.712007
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5023937
• LogD (pH = 7.4): 0.12258984
• Log P: 1.8453941
• 摩尔折射率: 111.4197 cm^3
• 极化性: 42.01452 Å^3
• 极化表面积: 82.69 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: 2.26
• LOG S: -3.91
• 极化表面积: 82.69 Å^2
• 可自由旋转的化学键: 4