1-[(3S,4S)-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one

• ChemBase编号: 555021
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C(=O)C(C)(C)C)C[C@H](N2CCN(c3c(OC)cccc3)CC2)[C@H](C1)O
• Canonical SMILES: COc1ccccc1N1CCN(CC1)[C@H]1CN(C[C@@H]1O)C(=O)C(C)(C)C
• InChI: InChI=1S/C20H31N3O3/c1-20(2,3)19(25)23-13-16(17(24)14-23)22-11-9-21(10-12-22)15-7-5-6-8-18(15)26-4/h5-8,16-17,24H,9-14H2,1-4H3/t16-,17-/m0/s1
• InChIKey: MCTHZNYCPLOIAO-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
• IUPAC传统名: 1-[(3S,4S)-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
• 别名: (3S*,4S*)-1-(2,2-dimethylpropanoyl)-4-[4-(2-methoxyphenyl)-1-piperazinyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.165606
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8851083
• LogD (pH = 7.4): 2.0008845
• Log P: 2.0737205
• 摩尔折射率: 102.6563 cm^3
• 极化性: 39.826416 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.02
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 4