(2S,4S)-4-(2-cyclopropylacetamido)-N,N-diethyl-1-(furan-3-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 865476
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)NC(=O)CC1CC1)C(=O)c1cocc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccoc1)NC(=O)CC1CC1)CC
• InChI: InChI=1S/C19H27N3O4/c1-3-21(4-2)19(25)16-10-15(20-17(23)9-13-5-6-13)11-22(16)18(24)14-7-8-26-12-14/h7-8,12-13,15-16H,3-6,9-11H2,1-2H3,(H,20,23)/t15-,16-/m0/s1
• InChIKey: MZGIEWFRFQNDJZ-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.110079
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.393911
• LogD (pH = 7.4): 0.39391115
• Log P: 0.39391115
• 摩尔折射率: 96.3204 cm^3
• 极化性: 36.837486 Å^3
• 极化表面积: 82.86 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: -0.06
• LOG S: -3.09
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 7