N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-fluorophenyl)propanamide

• ChemBase编号: 785107
• 分子式: C19H27FN2O2
• 平均质量: 334.4282832
• 单一同位素质量: 334.20565633
• SMILES: [C@H]1([C@@H](NC(=O)CCc2cc(F)ccc2)CN(C1)CCOC)C1CC1
• Canonical SMILES: COCCN1C[C@@H]([C@H](C1)C1CC1)NC(=O)CCc1cccc(c1)F
• InChI: InChI=1S/C19H27FN2O2/c1-24-10-9-22-12-17(15-6-7-15)18(13-22)21-19(23)8-5-14-3-2-4-16(20)11-14/h2-4,11,15,17-18H,5-10,12-13H2,1H3,(H,21,23)/t17-,18+/m1/s1
• InChIKey: UUCORWRWOSVAMI-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-fluorophenyl)propanamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-fluorophenyl)propanamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(2-methoxyethyl)-3-pyrrolidinyl]-3-(3-fluorophenyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.095976
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.73905087
• LogD (pH = 7.4): 0.9680685
• Log P: 2.2820544
• 摩尔折射率: 92.2949 cm^3
• 极化性: 35.897045 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.29
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8