(2R,3R)-3-(dimethylamino)-1'-(5-nitropyridin-2-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 461936
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(C)C)O)CCN(c1ncc([N+](=O)[O-])cc1)CC2
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)c1ccc(cn1)[N+](=O)[O-])C
• InChI: InChI=1S/C20H24N4O3/c1-22(2)18-15-5-3-4-6-16(15)20(19(18)25)9-11-23(12-10-20)17-8-7-14(13-21-17)24(26)27/h3-8,13,18-19,25H,9-12H2,1-2H3/t18-,19+/m1/s1
• InChIKey: ROQHDRUZBDBOAX-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-(dimethylamino)-1'-(5-nitropyridin-2-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-(dimethylamino)-1'-(5-nitropyridin-2-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-(dimethylamino)-1'-(5-nitro-2-pyridinyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.905567
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.53769624
• LogD (pH = 7.4): 1.1210217
• Log P: 2.5779302
• 摩尔折射率: 103.9132 cm^3
• 极化性: 39.20909 Å^3
• 极化表面积: 82.74 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: 5
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.41
• 极化表面积: 82.74 Å^2
• 可自由旋转的化学键: 2