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

• ChemBase编号: 363216
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)CCc1nc3c([nH]1)cccc3)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C23H26N4O2/c24-21-15-5-1-2-6-16(15)23(22(21)29)11-13-27(14-12-23)20(28)10-9-19-25-17-7-3-4-8-18(17)26-19/h1-8,21-22,29H,9-14,24H2,(H,25,26)/t21-,22+/m1/s1
• InChIKey: KKYZBLHCFMOUSL-YADHBBJMSA-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]-3-(1H-1,3-benzodiazol-2-yl)propan-1-one
• IUPAC传统名: 1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-3-(1H-1,3-benzodiazol-2-yl)propan-1-one
• 别名: (2R*,3R*)-3-amino-1'-[3-(1H-benzimidazol-2-yl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 11.821695
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.9531354
• LogD (pH = 7.4): -0.4917754
• Log P: 1.2120838
• 摩尔折射率: 110.7983 cm^3
• 极化性: 44.55514 Å^3
• 极化表面积: 95.24 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: 1.97
• LOG S: -3.73
• 极化表面积: 95.24 Å^2
• 可自由旋转的化学键: 3