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

• ChemBase编号: 630403
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(C(=O)N2CCC3([C@H]([C@@H](c4c3cccc4)N(C)C)O)CC2)c(occ1)C
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C(=O)c1ccoc1C)C
• InChI: InChI=1S/C21H26N2O3/c1-14-15(8-13-26-14)20(25)23-11-9-21(10-12-23)17-7-5-4-6-16(17)18(19(21)24)22(2)3/h4-8,13,18-19,24H,9-12H2,1-3H3/t18-,19+/m1/s1
• InChIKey: QNXQJTCTRGNNES-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.914659
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.30355
• LogD (pH = 7.4): 0.36777055
• Log P: 1.7909162
• 摩尔折射率: 101.5424 cm^3
• 极化性: 38.645454 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.07
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 2