1-[(2R,3R)-2-hydroxy-3-(pyrrolidin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-3,3-dimethylbutan-1-one

• ChemBase编号: 735850
• 分子式: C23H34N2O2
• 平均质量: 370.52826
• 单一同位素质量: 370.26202834
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCCC1)O)CCN(C(=O)CC(C)(C)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N1CCCC1)CC(C)(C)C
• InChI: InChI=1S/C23H34N2O2/c1-22(2,3)16-19(26)24-14-10-23(11-15-24)18-9-5-4-8-17(18)20(21(23)27)25-12-6-7-13-25/h4-5,8-9,20-21,27H,6-7,10-16H2,1-3H3/t20-,21+/m1/s1
• InChIKey: HQZUUMRJBXVNPH-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R)-2-hydroxy-3-(pyrrolidin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-3,3-dimethylbutan-1-one
• IUPAC传统名: 1-[(2R,3R)-2-hydroxy-3-(pyrrolidin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-3,3-dimethylbutan-1-one
• 别名: (2R*,3R*)-1'-(3,3-dimethylbutanoyl)-3-(1-pyrrolidinyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.91404
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6647182
• LogD (pH = 7.4): 0.57276064
• Log P: 2.734903
• 摩尔折射率: 109.0014 cm^3
• 极化性: 42.801308 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 2.3
• LOG S: -3.87
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3