N-[(3R,4S)-1-(2-ethoxyethyl)-4-phenylpyrrolidin-3-yl]-4,4,4-trifluorobutanamide

• ChemBase编号: 605217
• 分子式: C18H25F3N2O2
• 平均质量: 358.3985096
• 单一同位素质量: 358.18681271
• SMILES: [C@H]1([C@H](CN(C1)CCOCC)c1ccccc1)NC(=O)CCC(F)(F)F
• Canonical SMILES: CCOCCN1C[C@@H]([C@H](C1)c1ccccc1)NC(=O)CCC(F)(F)F
• InChI: InChI=1S/C18H25F3N2O2/c1-2-25-11-10-23-12-15(14-6-4-3-5-7-14)16(13-23)22-17(24)8-9-18(19,20)21/h3-7,15-16H,2,8-13H2,1H3,(H,22,24)/t15-,16+/m1/s1
• InChIKey: NYIXYOHBBIDKEL-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(2-ethoxyethyl)-4-phenylpyrrolidin-3-yl]-4,4,4-trifluorobutanamide
• IUPAC传统名: N-[(3R,4S)-1-(2-ethoxyethyl)-4-phenylpyrrolidin-3-yl]-4,4,4-trifluorobutanamide
• 别名: N-[(3R*,4S*)-1-(2-ethoxyethyl)-4-phenyl-3-pyrrolidinyl]-4,4,4-trifluorobutanamide

理论计算性质

JChem

• Acid pKa: 13.24881
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.21414979
• LogD (pH = 7.4): 1.559749
• Log P: 2.4184601
• 摩尔折射率: 90.263 cm^3
• 极化性: 34.3444 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.04
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9