methyl (2S,4S,5R)-5-(2-fluorophenyl)-4-{[(1-hydroxycyclohexyl)methyl]carbamoyl}-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 864573
• 分子式: C21H29FN2O4
• 平均质量: 392.4643632
• 单一同位素质量: 392.21113564
• SMILES: N1([C@H]([C@H](C[C@H]1C(=O)OC)C(=O)NCC1(O)CCCCC1)c1c(F)cccc1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)C(=O)NCC1(O)CCCCC1
• InChI: InChI=1S/C21H29FN2O4/c1-24-17(20(26)28-2)12-15(18(24)14-8-4-5-9-16(14)22)19(25)23-13-21(27)10-6-3-7-11-21/h4-5,8-9,15,17-18,27H,3,6-7,10-13H2,1-2H3,(H,23,25)/t15-,17-,18-/m0/s1
• InChIKey: HQFGRACXAAKBLZ-SZMVWBNQSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S,5R)-5-(2-fluorophenyl)-4-{[(1-hydroxycyclohexyl)methyl]carbamoyl}-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R)-5-(2-fluorophenyl)-4-{[(1-hydroxycyclohexyl)methyl]carbamoyl}-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S*,4S*,5R*)-5-(2-fluorophenyl)-4-({[(1-hydroxycyclohexyl)methyl]amino}carbonyl)-1-methyl-2-pyrrolidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.291397
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3729757
• LogD (pH = 7.4): 2.157851
• Log P: 2.1870654
• 摩尔折射率: 102.6282 cm^3
• 极化性: 40.31538 Å^3
• 极化表面积: 78.87 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: 5
• 质子供体: 2
• Log P: 3.07
• LOG S: -3.33
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5