(3S,4S)-1-{[2-(difluoromethoxy)phenyl]methyl}-4-[methyl(pyrazin-2-ylmethyl)amino]pyrrolidin-3-ol

• ChemBase编号: 686461
• 分子式: C18H22F2N4O2
• 平均质量: 364.3896864
• 单一同位素质量: 364.1710824
• SMILES: N1(C[C@@H]([C@H](C1)O)N(Cc1nccnc1)C)Cc1c(OC(F)F)cccc1
• Canonical SMILES: FC(Oc1ccccc1CN1C[C@@H]([C@H](C1)N(Cc1cnccn1)C)O)F
• InChI: InChI=1S/C18H22F2N4O2/c1-23(10-14-8-21-6-7-22-14)15-11-24(12-16(15)25)9-13-4-2-3-5-17(13)26-18(19)20/h2-8,15-16,18,25H,9-12H2,1H3/t15-,16-/m0/s1
• InChIKey: KYBPIMWVRDUPRG-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[2-(difluoromethoxy)phenyl]methyl}-4-[methyl(pyrazin-2-ylmethyl)amino]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{[2-(difluoromethoxy)phenyl]methyl}-4-[methyl(pyrazin-2-ylmethyl)amino]pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[2-(difluoromethoxy)benzyl]-4-[methyl(2-pyrazinylmethyl)amino]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.184784
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5893983
• LogD (pH = 7.4): 1.017795
• Log P: 1.3308815
• 摩尔折射率: 92.5322 cm^3
• 极化性: 35.93455 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.16
• LOG S: -0.99
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6