(2R,3R)-3-amino-1'-(1-phenylcyclopropanecarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 734031
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: C1(C(=O)N2CCC3(c4c([C@H]([C@@H]3O)N)cccc4)CC2)(CC1)c1ccccc1
• Canonical SMILES: N[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C23H26N2O2/c24-19-17-8-4-5-9-18(17)23(20(19)26)12-14-25(15-13-23)21(27)22(10-11-22)16-6-2-1-3-7-16/h1-9,19-20,26H,10-15,24H2/t19-,20+/m1/s1
• InChIKey: UTQBVTMPZRXORT-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-amino-1'-(1-phenylcyclopropanecarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-amino-1'-(1-phenylcyclopropanecarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-amino-1'-[(1-phenylcyclopropyl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.9285965
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.68060344
• LogD (pH = 7.4): 0.5510635
• Log P: 2.250921
• 摩尔折射率: 105.1347 cm^3
• 极化性: 41.34692 Å^3
• 极化表面积: 66.56 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: 3
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.87
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 2