2-(dimethylamino)-1-[(2R,3R)-2-hydroxy-3-(morpholin-4-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]ethan-1-one

• ChemBase编号: 819487
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCOCC1)O)CCN(C(=O)CN(C)C)CC2
• Canonical SMILES: CN(CC(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N1CCOCC1)C
• InChI: InChI=1S/C21H31N3O3/c1-22(2)15-18(25)23-9-7-21(8-10-23)17-6-4-3-5-16(17)19(20(21)26)24-11-13-27-14-12-24/h3-6,19-20,26H,7-15H2,1-2H3/t19-,20+/m1/s1
• InChIKey: YSVOBTMSUBYLQI-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-1-[(2R,3R)-2-hydroxy-3-(morpholin-4-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-1-[(2R,3R)-2-hydroxy-3-(morpholin-4-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]ethanone
• 别名: (2R*,3R*)-1'-(N,N-dimethylglycyl)-3-(4-morpholinyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.913441
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4987109
• LogD (pH = 7.4): -0.32826886
• Log P: 0.26993296
• 摩尔折射率: 105.7123 cm^3
• 极化性: 41.331932 Å^3
• 极化表面积: 56.25 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: 0.43
• LOG S: -2.29
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 3