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

• ChemBase编号: 772556
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(C)C)O)CCN(c1cc(C(=O)N)ccn1)CC2
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)c1nccc(c1)C(=O)N)C
• InChI: InChI=1S/C21H26N4O2/c1-24(2)18-15-5-3-4-6-16(15)21(19(18)26)8-11-25(12-9-21)17-13-14(20(22)27)7-10-23-17/h3-7,10,13,18-19,26H,8-9,11-12H2,1-2H3,(H2,22,27)/t18-,19+/m1/s1
• InChIKey: VZVHKKINFXTNIP-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.57921
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6943674
• LogD (pH = 7.4): 0.030760083
• Log P: 1.4885862
• 摩尔折射率: 106.6711 cm^3
• 极化性: 40.17366 Å^3
• 极化表面积: 82.69 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: 1.73
• LOG S: -3.35
• 极化表面积: 82.69 Å^2
• 可自由旋转的化学键: 3