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

• ChemBase编号: 336563
• 分子式: C20H30FN3O3
• 平均质量: 379.4689032
• 单一同位素质量: 379.22712006
• SMILES: N1(C(=O)COc2cc(F)ccc2)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)COc1cccc(c1)F
• InChI: InChI=1S/C20H30FN3O3/c1-22-6-3-7-23(9-8-22)11-16-12-24(13-17(16)14-25)20(26)15-27-19-5-2-4-18(21)10-19/h2,4-5,10,16-17,25H,3,6-9,11-15H2,1H3/t16-,17-/m1/s1
• InChIKey: DEISFPYLGSPUJO-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenoxy)-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-fluorophenoxy)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]ethanone
• 别名: {(3R*,4R*)-1-[(3-fluorophenoxy)acetyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.388464
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6008248
• LogD (pH = 7.4): -2.0605376
• Log P: 0.037994504
• 摩尔折射率: 103.2241 cm^3
• 极化性: 39.890625 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.5
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6