(2S,4R)-4-(dimethylamino)-1-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 667119
• 分子式: C20H24N2O5
• 平均质量: 372.41496
• 单一同位素质量: 372.16852188
• SMILES: N1(C(=O)c2c(cc(o2)COc2ccccc2)C)[C@@H](C[C@H](C1)N(C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1C[C@H](CN1C(=O)c1oc(cc1C)COc1ccccc1)N(C)C
• InChI: InChI=1S/C20H24N2O5/c1-13-9-16(12-26-15-7-5-4-6-8-15)27-18(13)19(23)22-11-14(21(2)3)10-17(22)20(24)25/h4-9,14,17H,10-12H2,1-3H3,(H,24,25)/t14-,17+/m1/s1
• InChIKey: FXNDYGKELUXTQA-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(dimethylamino)-1-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-4-(dimethylamino)-1-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]pyrrolidine-2-carboxylic acid
• 别名: (2S,4R)-4-(dimethylamino)-1-[3-methyl-5-(phenoxymethyl)-2-furoyl]pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5444224
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7453167
• LogD (pH = 7.4): -0.75309736
• Log P: -0.7429353
• 摩尔折射率: 99.7308 cm^3
• 极化性: 38.149982 Å^3
• 极化表面积: 83.22 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: 6
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.35
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 6