1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-(2,3,4-trifluorophenyl)ethan-1-one

• ChemBase编号: 845534
• 分子式: C17H22F3N3O2
• 平均质量: 357.3706896
• 单一同位素质量: 357.16641162
• SMILES: N1(C(=O)Cc2c(c(c(cc2)F)F)F)C[C@H](N2CCN(CC2)C)[C@H](C1)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)C(=O)Cc1ccc(c(c1F)F)F
• InChI: InChI=1S/C17H22F3N3O2/c1-21-4-6-22(7-5-21)13-9-23(10-14(13)24)15(25)8-11-2-3-12(18)17(20)16(11)19/h2-3,13-14,24H,4-10H2,1H3/t13-,14-/m0/s1
• InChIKey: MGENJLCBYSOLSI-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-(2,3,4-trifluorophenyl)ethan-1-one
• IUPAC传统名: 1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-(2,3,4-trifluorophenyl)ethanone
• 别名: (3S*,4S*)-4-(4-methylpiperazin-1-yl)-1-[(2,3,4-trifluorophenyl)acetyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.16562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5568365
• LogD (pH = 7.4): 0.19152866
• Log P: 0.8031807
• 摩尔折射率: 87.3633 cm^3
• 极化性: 33.17221 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: -0.54
• LOG S: -2.65
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3