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

• ChemBase编号: 478126
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(C)C)O)CCN(C(=O)c1c(cc(o1)C)C)CC2
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C(=O)c1oc(cc1C)C)C
• InChI: InChI=1S/C22H28N2O3/c1-14-13-15(2)27-19(14)21(26)24-11-9-22(10-12-24)17-8-6-5-7-16(17)18(20(22)25)23(3)4/h5-8,13,18,20,25H,9-12H2,1-4H3/t18-,20+/m1/s1
• InChIKey: OBKZVJIGPBNNFC-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-(dimethylamino)-1'-(3,5-dimethylfuran-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-(dimethylamino)-1'-(3,5-dimethylfuran-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-(dimethylamino)-1'-(3,5-dimethyl-2-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): -0.8701275
• LogD (pH = 7.4): 0.80119306
• Log P: 2.2243388
• 摩尔折射率: 106.4611 cm^3
• 极化性: 40.410908 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: 2.0
• LOG S: -3.6
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 2