(3S,4S)-1-[(4-fluoro-2-methoxyphenyl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol

• ChemBase编号: 776124
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: N1(C[C@H](N2CCN(c3ncccc3)CC2)[C@H](C1)O)Cc1c(cc(cc1)F)OC
• Canonical SMILES: COc1cc(F)ccc1CN1C[C@@H]([C@H](C1)N1CCN(CC1)c1ccccn1)O
• InChI: InChI=1S/C21H27FN4O2/c1-28-20-12-17(22)6-5-16(20)13-24-14-18(19(27)15-24)25-8-10-26(11-9-25)21-4-2-3-7-23-21/h2-7,12,18-19,27H,8-11,13-15H2,1H3/t18-,19-/m0/s1
• InChIKey: JWJMXTPOKRPXTN-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(4-fluoro-2-methoxyphenyl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(4-fluoro-2-methoxyphenyl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(4-fluoro-2-methoxybenzyl)-4-[4-(2-pyridinyl)-1-piperazinyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.184793
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.31498408
• LogD (pH = 7.4): 1.7221558
• Log P: 2.2912498
• 摩尔折射率: 107.6683 cm^3
• 极化性: 41.12869 Å^3
• 极化表面积: 52.07 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: 5
• 质子供体: 1
• Log P: 2.23
• LOG S: -2.7
• 极化表面积: 52.07 Å^2
• 可自由旋转的化学键: 4