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

• ChemBase编号: 857702
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(C)C)O)CCN(C(=O)c1oc(cc1)OC)CC2
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N(C)C
• InChI: InChI=1S/C21H26N2O4/c1-22(2)18-14-6-4-5-7-15(14)21(19(18)24)10-12-23(13-11-21)20(25)16-8-9-17(26-3)27-16/h4-9,18-19,24H,10-13H2,1-3H3/t18-,19+/m1/s1
• InChIKey: IJOQAQMVTMACRK-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-(dimethylamino)-1'-(5-methoxyfuran-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-(dimethylamino)-1'-(5-methoxyfuran-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-(dimethylamino)-1'-(5-methoxy-2-furoyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.95
• 极化表面积: 66.15 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.914659
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6514904
• LogD (pH = 7.4): 0.01983011
• Log P: 1.4429758
• 摩尔折射率: 101.9867 cm^3
• 极化性: 39.415997 Å^3
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 3