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

• ChemBase编号: 346754
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)c1ccc(cc1)CCC)CC2
• Canonical SMILES: CCCc1ccc(cc1)C(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C23H28N2O2/c1-2-5-16-8-10-17(11-9-16)22(27)25-14-12-23(13-15-25)19-7-4-3-6-18(19)20(24)21(23)26/h3-4,6-11,20-21,26H,2,5,12-15,24H2,1H3/t20-,21+/m1/s1
• InChIKey: LXBVFUCITWGBTN-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-amino-1'-(4-propylbenzoyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-amino-1'-(4-propylbenzoyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-amino-1'-(4-propylbenzoyl)-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): 0.10651515
• LogD (pH = 7.4): 1.3381821
• Log P: 3.0380397
• 摩尔折射率: 108.0532 cm^3
• 极化性: 41.78169 Å^3
• 极化表面积: 66.56 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: 3
• 质子供体: 2
• Log P: 2.61
• LOG S: -4.09
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 3