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

• ChemBase编号: 503183
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(C(=O)CC2CCCC2)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)CC1CCCC1
• InChI: InChI=1S/C22H33N3O3/c1-28-21-9-5-4-8-18(21)23-10-12-24(13-11-23)19-15-25(16-20(19)26)22(27)14-17-6-2-3-7-17/h4-5,8-9,17,19-20,26H,2-3,6-7,10-16H2,1H3/t19-,20-/m0/s1
• InChIKey: NEASNIJMLGEMFM-PMACEKPBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.165634
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8503697
• LogD (pH = 7.4): 2.042049
• Log P: 2.131719
• 摩尔折射率: 110.1302 cm^3
• 极化性: 42.780483 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.89
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5