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

• ChemBase编号: 781846
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)COCCOC)CC2
• Canonical SMILES: COCCOCC(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C18H26N2O4/c1-23-10-11-24-12-15(21)20-8-6-18(7-9-20)14-5-3-2-4-13(14)16(19)17(18)22/h2-5,16-17,22H,6-12,19H2,1H3/t16-,17+/m1/s1
• InChIKey: DOFJZXYBGXHAEO-SJORKVTESA-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-(2-methoxyethoxy)ethan-1-one
• IUPAC传统名: 1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-(2-methoxyethoxy)ethanone
• 别名: (2R*,3R*)-3-amino-1'-[(2-methoxyethoxy)acetyl]-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): -3.371315
• LogD (pH = 7.4): -2.1396482
• Log P: -0.43979046
• 摩尔折射率: 90.6364 cm^3
• 极化性: 35.715027 Å^3
• 极化表面积: 85.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.17
• LOG S: -3.09
• 极化表面积: 85.02 Å^2
• 可自由旋转的化学键: 5