(2S,4R)-N,N-diethyl-1-(furan-3-ylmethyl)-4-(1-methylcyclopropaneamido)pyrrolidine-2-carboxamide

• ChemBase编号: 685228
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)C2(CC2)C)C1)Cc1cocc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1cocc1)NC(=O)C1(C)CC1)CC
• InChI: InChI=1S/C19H29N3O3/c1-4-21(5-2)17(23)16-10-15(20-18(24)19(3)7-8-19)12-22(16)11-14-6-9-25-13-14/h6,9,13,15-16H,4-5,7-8,10-12H2,1-3H3,(H,20,24)/t15-,16+/m1/s1
• InChIKey: PKDZBKJQWKLZLM-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N,N-diethyl-1-(furan-3-ylmethyl)-4-(1-methylcyclopropaneamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,N-diethyl-1-(furan-3-ylmethyl)-4-(1-methylcyclopropaneamido)pyrrolidine-2-carboxamide
• 别名: (4R)-N,N-diethyl-1-(3-furylmethyl)-4-{[(1-methylcyclopropyl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.266115
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.36946508
• LogD (pH = 7.4): 1.3538332
• Log P: 1.4047283
• 摩尔折射率: 95.9172 cm^3
• 极化性: 37.312737 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.39
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 7