2-(3-fluoro-4-hydroxyphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 450995
• 分子式: C20H30FN3O3
• 平均质量: 379.4689032
• 单一同位素质量: 379.22712006
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)F)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C20H30FN3O3/c1-22-5-2-6-23(8-7-22)11-16-12-24(13-17(16)14-25)20(27)10-15-3-4-19(26)18(21)9-15/h3-4,9,16-17,25-26H,2,5-8,10-14H2,1H3/t16-,17-/m1/s1
• InChIKey: OYFIFBNWTRPJOB-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluoro-4-hydroxyphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-fluoro-4-hydroxyphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]ethanone
• 别名: 2-fluoro-4-(2-{(3R*,4R*)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl}-2-oxoethyl)phenol

理论计算性质

JChem

• Acid pKa: 8.374224
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.530063
• LogD (pH = 7.4): -1.8907372
• Log P: -1.0544508
• 摩尔折射率: 103.9648 cm^3
• 极化性: 39.81779 Å^3
• 极化表面积: 67.25 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: 2
• Log P: 0.02
• LOG S: -2.71
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 5