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

• ChemBase编号: 493090
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)CNC(=O)C(C)C)CC2
• Canonical SMILES: O=C(C(C)C)NCC(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C19H27N3O3/c1-12(2)18(25)21-11-15(23)22-9-7-19(8-10-22)14-6-4-3-5-13(14)16(20)17(19)24/h3-6,12,16-17,24H,7-11,20H2,1-2H3,(H,21,25)/t16-,17+/m1/s1
• InChIKey: HDBYTPFZIYIABH-SJORKVTESA-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}-2-methylpropanamide
• IUPAC传统名: N-{2-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-oxoethyl}-2-methylpropanamide
• 别名: N-{2-[(2R*,3R*)-3-amino-2-hydroxy-2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl]-2-oxoethyl}-2-methylpropanamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.02357
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.0119765
• LogD (pH = 7.4): -1.7803024
• Log P: -0.08045451
• 摩尔折射率: 95.1444 cm^3
• 极化性: 37.373253 Å^3
• 极化表面积: 95.66 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: 4
• 质子供体: 3
• Log P: 0.53
• LOG S: -2.17
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 3