propan-2-yl N-[(3S,5S)-5-{[(5-fluoro-2-methylphenyl)methyl]carbamoyl}-1-methylpyrrolidin-3-yl]carbamate

• ChemBase编号: 569750
• 分子式: C18H26FN3O3
• 平均质量: 351.4157432
• 单一同位素质量: 351.19581993
• SMILES: N1([C@H](C(=O)NCc2c(ccc(c2)F)C)C[C@H](NC(=O)OC(C)C)C1)C
• Canonical SMILES: CC(OC(=O)N[C@H]1C[C@H](N(C1)C)C(=O)NCc1cc(F)ccc1C)C
• InChI: InChI=1S/C18H26FN3O3/c1-11(2)25-18(24)21-15-8-16(22(4)10-15)17(23)20-9-13-7-14(19)6-5-12(13)3/h5-7,11,15-16H,8-10H2,1-4H3,(H,20,23)(H,21,24)/t15-,16-/m0/s1
• InChIKey: SHTTUHBEDMSTMG-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl N-[(3S,5S)-5-{[(5-fluoro-2-methylphenyl)methyl]carbamoyl}-1-methylpyrrolidin-3-yl]carbamate
• IUPAC传统名: isopropyl N-[(3S,5S)-5-{[(5-fluoro-2-methylphenyl)methyl]carbamoyl}-1-methylpyrrolidin-3-yl]carbamate
• 别名: isopropyl ((3S,5S)-5-{[(5-fluoro-2-methylbenzyl)amino]carbonyl}-1-methylpyrrolidin-3-yl)carbamate

理论计算性质

JChem

• Acid pKa: 14.062698
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.95680696
• LogD (pH = 7.4): 1.9831076
• Log P: 2.0401778
• 摩尔折射率: 93.1583 cm^3
• 极化性: 35.958096 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.41
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6