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

• ChemBase编号: 478673
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)Cn1cnc3c1cccc3)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)[C@@H](O)[C@@H](c1c2cccc1)N)Cn1cnc2c1cccc2
• InChI: InChI=1S/C22H24N4O2/c23-20-15-5-1-2-6-16(15)22(21(20)28)9-11-25(12-10-22)19(27)13-26-14-24-17-7-3-4-8-18(17)26/h1-8,14,20-21,28H,9-13,23H2/t20-,21+/m1/s1
• InChIKey: XZIDUOLREAAACM-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-(1H-1,3-benzodiazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-(1,3-benzodiazol-1-yl)ethanone
• 别名: (2R*,3R*)-3-amino-1'-(1H-benzimidazol-1-ylacetyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.9285965
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.241093
• LogD (pH = 7.4): -0.73945546
• Log P: 0.96581566
• 摩尔折射率: 106.4456 cm^3
• 极化性: 42.710625 Å^3
• 极化表面积: 84.38 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: 4
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.44
• 极化表面积: 84.38 Å^2
• 可自由旋转的化学键: 2