N-{2-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-oxoethyl}methanesulfonamide

• ChemBase编号: 786007
• 分子式: C16H23N3O4S
• 平均质量: 353.43652
• 单一同位素质量: 353.14092723
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)CNS(=O)(=O)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N)CNS(=O)(=O)C
• InChI: InChI=1S/C16H23N3O4S/c1-24(22,23)18-10-13(20)19-8-6-16(7-9-19)12-5-3-2-4-11(12)14(17)15(16)21/h2-5,14-15,18,21H,6-10,17H2,1H3/t14-,15+/m1/s1
• InChIKey: LGHIXLFWXNUZKN-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-oxoethyl}methanesulfonamide
• IUPAC传统名: N-{2-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-oxoethyl}methanesulfonamide
• 别名: N-{2-[(2R*,3R*)-3-amino-2-hydroxy-2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl]-2-oxoethyl}methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 10.027751
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.7588143
• LogD (pH = 7.4): -3.5222864
• Log P: -2.1403718
• 摩尔折射率: 89.544 cm^3
• 极化性: 35.99593 Å^3
• 极化表面积: 112.73 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: 3
• Log P: -0.64
• LOG S: -2.54
• 极化表面积: 112.73 Å^2
• 可自由旋转的化学键: 2