(2S,4S)-4-amino-1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 643760
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: N1(C(=O)c2oc(c(c2)CN2CCCC2)CC)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1cc(c(o1)CC)CN1CCCC1)N
• InChI: InChI=1S/C18H28N4O3/c1-3-15-12(10-21-6-4-5-7-21)8-16(25-15)18(24)22-11-13(19)9-14(22)17(23)20-2/h8,13-14H,3-7,9-11,19H2,1-2H3,(H,20,23)/t13-,14-/m0/s1
• InChIKey: RUWSKPPZSHJLJR-KBPBESRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.9093275
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.8604383
• LogD (pH = 7.4): -2.8854127
• Log P: -0.34134606
• 摩尔折射率: 96.1433 cm^3
• 极化性: 36.724453 Å^3
• 极化表面积: 91.81 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: -0.81
• LOG S: -2.36
• 极化表面积: 91.81 Å^2
• 可自由旋转的化学键: 5