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

• ChemBase编号: 749734
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)CCNS(=O)(=O)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N)CCNS(=O)(=O)C
• InChI: InChI=1S/C17H25N3O4S/c1-25(23,24)19-9-6-14(21)20-10-7-17(8-11-20)13-5-3-2-4-12(13)15(18)16(17)22/h2-5,15-16,19,22H,6-11,18H2,1H3/t15-,16+/m1/s1
• InChIKey: ZAAVOJMJTLWRPW-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.22057
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.523356
• LogD (pH = 7.4): -3.29141
• Log P: -1.5919251
• 摩尔折射率: 94.2434 cm^3
• 极化性: 37.82883 Å^3
• 极化表面积: 112.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.48
• LOG S: -2.78
• 极化表面积: 112.73 Å^2
• 可自由旋转的化学键: 3