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

• ChemBase编号: 560122
• 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)C(OC)(C)C)CC2
• Canonical SMILES: COC(C(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N)(C)C
• InChI: InChI=1S/C18H26N2O3/c1-17(2,23-3)16(22)20-10-8-18(9-11-20)13-7-5-4-6-12(13)14(19)15(18)21/h4-7,14-15,21H,8-11,19H2,1-3H3/t14-,15+/m1/s1
• InChIKey: HRXVPEAQNOSYRA-CABCVRRESA-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-methoxy-2-methylpropan-1-one
• IUPAC传统名: 1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-methoxy-2-methylpropan-1-one
• 别名: (2R*,3R*)-3-amino-1'-(2-methoxy-2-methylpropanoyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.9285965
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3228092
• LogD (pH = 7.4): -1.0911424
• Log P: 0.6087152
• 摩尔折射率: 88.8001 cm^3
• 极化性: 35.009514 Å^3

Provided by Chembridge

• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 2
• Log P: 0.92
• LOG S: -2.31