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

• ChemBase编号: 695249
• 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)CCCS(=O)(=O)N)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N)CCCS(=O)(=O)N
• InChI: InChI=1S/C17H25N3O4S/c18-15-12-4-1-2-5-13(12)17(16(15)22)7-9-20(10-8-17)14(21)6-3-11-25(19,23)24/h1-2,4-5,15-16,22H,3,6-11,18H2,(H2,19,23,24)/t15-,16+/m1/s1
• InChIKey: AOPHOXAWUMIICA-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-4-oxobutane-1-sulfonamide
• IUPAC传统名: 4-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-4-oxobutane-1-sulfonamide
• 别名: 4-[(2R*,3R*)-3-amino-2-hydroxy-2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl]-4-oxo-1-butanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.6995
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.3062444
• LogD (pH = 7.4): -3.0744858
• Log P: -1.3747507
• 摩尔折射率: 94.2255 cm^3
• 极化性: 37.82883 Å^3
• 极化表面积: 126.72 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: 5
• 质子供体: 3
• Log P: -0.59
• LOG S: -2.69
• 极化表面积: 126.72 Å^2
• 可自由旋转的化学键: 4