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

• ChemBase编号: 394713
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1(C[C@H](N2CCN(c3c(OC)cccc3)CC2)[C@H](C1)O)C(=O)CCC(C)C
• Canonical SMILES: COc1ccccc1N1CCN(CC1)[C@H]1CN(C[C@@H]1O)C(=O)CCC(C)C
• InChI: InChI=1S/C21H33N3O3/c1-16(2)8-9-21(26)24-14-18(19(25)15-24)23-12-10-22(11-13-23)17-6-4-5-7-20(17)27-3/h4-7,16,18-19,25H,8-15H2,1-3H3/t18-,19-/m0/s1
• InChIKey: ZKUPWAWPGVSXNU-OALUTQOASA-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]-4-methylpentan-1-one
• IUPAC传统名: 1-[(3S,4S)-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrrolidin-1-yl]-4-methylpentan-1-one
• 别名: (3S*,4S*)-4-[4-(2-methoxyphenyl)-1-piperazinyl]-1-(4-methylpentanoyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.165635
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8695269
• LogD (pH = 7.4): 2.061206
• Log P: 2.1508763
• 摩尔折射率: 107.3314 cm^3
• 极化性: 41.666664 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.73
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6