(2S,4R)-4-amino-N-ethyl-1-[5-(1H-indol-1-ylmethyl)furan-2-carbonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 564198
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: N1(C(=O)c2oc(Cn3ccc4c3cccc4)cc2)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc(o1)Cn1ccc2c1cccc2)N
• InChI: InChI=1S/C21H24N4O3/c1-2-23-20(26)18-11-15(22)12-25(18)21(27)19-8-7-16(28-19)13-24-10-9-14-5-3-4-6-17(14)24/h3-10,15,18H,2,11-13,22H2,1H3,(H,23,26)/t15-,18+/m1/s1
• InChIKey: ZQCIICDUZZEDSK-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-ethyl-1-[5-(1H-indol-1-ylmethyl)furan-2-carbonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-ethyl-1-[5-(indol-1-ylmethyl)furan-2-carbonyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-ethyl-1-[5-(1H-indol-1-ylmethyl)-2-furoyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.883815
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.0265374
• LogD (pH = 7.4): -0.8244466
• Log P: 0.91309625
• 摩尔折射率: 105.6078 cm^3
• 极化性: 41.484318 Å^3
• 极化表面积: 93.5 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: 4
• 质子供体: 2
• Log P: 0.79
• LOG S: -2.65
• 极化表面积: 93.5 Å^2
• 可自由旋转的化学键: 5