(2S,4S)-4-amino-N-ethyl-1-(3-methylfuran-2-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 820786
• 分子式: C13H19N3O3
• 平均质量: 265.30826
• 单一同位素质量: 265.14264148
• SMILES: N1(C(=O)c2c(cco2)C)[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1occc1C)N
• InChI: InChI=1S/C13H19N3O3/c1-3-15-12(17)10-6-9(14)7-16(10)13(18)11-8(2)4-5-19-11/h4-5,9-10H,3,6-7,14H2,1-2H3,(H,15,17)/t9-,10-/m0/s1
• InChIKey: VKFXKPOIZZISMA-UWVGGRQHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-ethyl-1-(3-methylfuran-2-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-ethyl-1-(3-methylfuran-2-carbonyl)pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-ethyl-1-(3-methyl-2-furoyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.873567
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.4800282
• LogD (pH = 7.4): -2.2779374
• Log P: -0.54039466
• 摩尔折射率: 70.1757 cm^3
• 极化性: 26.750786 Å^3
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.78
• LOG S: -1.78
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 3