1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one

• ChemBase编号: 446135
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)CN(Cc1ccncc1)C)CC2
• Canonical SMILES: CN(CC(=O)N1CCC2(CC1)[C@@H](O)[C@@H](c1c2cccc1)N)Cc1ccncc1
• InChI: InChI=1S/C22H28N4O2/c1-25(14-16-6-10-24-11-7-16)15-19(27)26-12-8-22(9-13-26)18-5-3-2-4-17(18)20(23)21(22)28/h2-7,10-11,20-21,28H,8-9,12-15,23H2,1H3/t20-,21+/m1/s1
• InChIKey: VNQBNUKUQFYUTB-RTWAWAEBSA-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-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
• 别名: (2R*,3R*)-3-amino-1'-[N-methyl-N-(4-pyridinylmethyl)glycyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.9285965
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.123429
• LogD (pH = 7.4): -1.629217
• Log P: 0.17960578
• 摩尔折射率: 109.0242 cm^3
• 极化性: 42.695004 Å^3
• 极化表面积: 82.69 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: 2
• Log P: 0.96
• LOG S: -1.49
• 极化表面积: 82.69 Å^2
• 可自由旋转的化学键: 4