(2S,4S)-4-amino-N-methyl-1-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 697803
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: N1(C(=O)c2c(cc(o2)COc2ccccc2)C)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1oc(cc1C)COc1ccccc1)N
• InChI: InChI=1S/C19H23N3O4/c1-12-8-15(11-25-14-6-4-3-5-7-14)26-17(12)19(24)22-10-13(20)9-16(22)18(23)21-2/h3-8,13,16H,9-11,20H2,1-2H3,(H,21,23)/t13-,16-/m0/s1
• InChIKey: NROMNWHJVFECBK-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-methyl-1-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-methyl-1-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-methyl-1-[3-methyl-5-(phenoxymethyl)-2-furoyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.742616
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3500333
• LogD (pH = 7.4): -1.1479424
• Log P: 0.5896004
• 摩尔折射率: 96.3804 cm^3
• 极化性: 36.991985 Å^3
• 极化表面积: 97.8 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: 5
• 质子供体: 2
• Log P: 0.26
• LOG S: -3.34
• 极化表面积: 97.8 Å^2
• 可自由旋转的化学键: 5