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

• ChemBase编号: 846346
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)CCOCC)CC2
• Canonical SMILES: CCOCCC(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C18H26N2O3/c1-2-23-12-7-15(21)20-10-8-18(9-11-20)14-6-4-3-5-13(14)16(19)17(18)22/h3-6,16-17,22H,2,7-12,19H2,1H3/t16-,17+/m1/s1
• InChIKey: WGSKZISLSQHKLN-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]-3-ethoxypropan-1-one
• IUPAC传统名: 1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-3-ethoxypropan-1-one
• 别名: (2R*,3R*)-3-amino-1'-(3-ethoxypropanoyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.9285965
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7305188
• LogD (pH = 7.4): -1.4988519
• Log P: 0.20100574
• 摩尔折射率: 89.0409 cm^3
• 极化性: 35.009514 Å^3
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.32
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 4