(3S,4S)-1-[(3-fluorophenyl)methyl]-4-[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]pyrrolidin-3-ol

• ChemBase编号: 565575
• 分子式: C20H26FN3O2
• 平均质量: 359.4377432
• 单一同位素质量: 359.20090531
• SMILES: c1(noc2c1CCCC2)CN([C@@H]1[C@H](CN(C1)Cc1cc(F)ccc1)O)C
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1O)Cc1cccc(c1)F)Cc1noc2c1CCCC2
• InChI: InChI=1S/C20H26FN3O2/c1-23(11-17-16-7-2-3-8-20(16)26-22-17)18-12-24(13-19(18)25)10-14-5-4-6-15(21)9-14/h4-6,9,18-19,25H,2-3,7-8,10-13H2,1H3/t18-,19-/m0/s1
• InChIKey: WIYIISJSHVGREE-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(3-fluorophenyl)methyl]-4-[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(3-fluorophenyl)methyl]-4-[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(3-fluorobenzyl)-4-[methyl(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)amino]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.184788
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47101894
• LogD (pH = 7.4): 2.197883
• Log P: 2.7207346
• 摩尔折射率: 99.546 cm^3
• 极化性: 37.88358 Å^3
• 极化表面积: 52.74 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: 2.16
• LOG S: -2.66
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 5