3-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide

• ChemBase编号: 331339
• 分子式: C18H25FN2O2
• 平均质量: 320.4017032
• 单一同位素质量: 320.19000627
• SMILES: [C@@]1(C2CC2)([C@@H](CN(C1)CCC(=O)NCc1ccc(F)cc1)C)O
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCN1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C18H25FN2O2/c1-13-11-21(12-18(13,23)15-4-5-15)9-8-17(22)20-10-14-2-6-16(19)7-3-14/h2-3,6-7,13,15,23H,4-5,8-12H2,1H3,(H,20,22)/t13-,18+/m1/s1
• InChIKey: KUIQXCDBFPKTMO-ACJLOTCBSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide
• IUPAC传统名: 3-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide
• 别名: 3-[(3R*,4R*)-3-cyclopropyl-3-hydroxy-4-methyl-1-pyrrolidinyl]-N-(4-fluorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.919124
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.820587
• LogD (pH = 7.4): -0.84297645
• Log P: 1.6308434
• 摩尔折射率: 87.4269 cm^3
• 极化性: 33.986393 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 1.6
• LOG S: -2.9
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6