(2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-{methyl[(3-methyl-1,2-oxazol-5-yl)methyl]carbamoyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 608891
• 分子式: C19H21F2N3O4
• 平均质量: 393.3845464
• 单一同位素质量: 393.15001261
• SMILES: [C@H]1([C@@H](N([C@@H](C1)C(=O)O)C)c1c(c(F)ccc1)F)C(=O)N(Cc1onc(c1)C)C
• Canonical SMILES: OC(=O)[C@@H]1C[C@@H]([C@@H](N1C)c1cccc(c1F)F)C(=O)N(Cc1onc(c1)C)C
• InChI: InChI=1S/C19H21F2N3O4/c1-10-7-11(28-22-10)9-23(2)18(25)13-8-15(19(26)27)24(3)17(13)12-5-4-6-14(20)16(12)21/h4-7,13,15,17H,8-9H2,1-3H3,(H,26,27)/t13-,15-,17-/m0/s1
• InChIKey: CDHRPSCNXKWEEU-QRTARXTBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-{methyl[(3-methyl-1,2-oxazol-5-yl)methyl]carbamoyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-{methyl[(3-methyl-1,2-oxazol-5-yl)methyl]carbamoyl}pyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-5-(2,3-difluorophenyl)-1-methyl-4-({methyl[(3-methylisoxazol-5-yl)methyl]amino}carbonyl)pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.642974
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1985635
• LogD (pH = 7.4): -1.2430916
• Log P: -1.1982573
• 摩尔折射率: 96.2997 cm^3
• 极化性: 36.295563 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.63
• LOG S: -4.68
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5