1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-(2H-1,3-benzodioxol-5-yl)ethan-1-one

• ChemBase编号: 826195
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)Cc1cc3c(OCO3)cc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H24N2O4/c23-20-15-3-1-2-4-16(15)22(21(20)26)7-9-24(10-8-22)19(25)12-14-5-6-17-18(11-14)28-13-27-17/h1-6,11,20-21,26H,7-10,12-13,23H2/t20-,21+/m1/s1
• InChIKey: WARREJJIQYGIMW-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-(2H-1,3-benzodioxol-5-yl)ethan-1-one
• IUPAC传统名: 1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-(2H-1,3-benzodioxol-5-yl)ethanone
• 别名: (2R*,3R*)-3-amino-1'-(1,3-benzodioxol-5-ylacetyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.9285965
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6926446
• LogD (pH = 7.4): -0.46097776
• Log P: 1.2388799
• 摩尔折射率: 103.6283 cm^3
• 极化性: 40.85098 Å^3
• 极化表面积: 85.02 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: 5
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.65
• 极化表面积: 85.02 Å^2
• 可自由旋转的化学键: 2