1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one

• ChemBase编号: 567515
• 分子式: C18H27FN2O2
• 平均质量: 322.4175832
• 单一同位素质量: 322.20565633
• SMILES: N1(C(=O)CCc2c(F)cccc2)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)CCc1ccccc1F)C
• InChI: InChI=1S/C18H27FN2O2/c1-3-20(2)10-15-11-21(12-16(15)13-22)18(23)9-8-14-6-4-5-7-17(14)19/h4-7,15-16,22H,3,8-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: AJKNKBCJUKWAPO-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one
• 别名: {(3R*,4R*)-4-{[ethyl(methyl)amino]methyl}-1-[3-(2-fluorophenyl)propanoyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1300082
• LogD (pH = 7.4): -0.8288013
• Log P: 1.2497281
• 摩尔折射率: 90.418 cm^3
• 极化性: 34.71061 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.82
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7