(2S,4R)-N-ethyl-1-[(5-methylfuran-2-yl)methyl]-4-[2-(morpholin-4-yl)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 554310
• 分子式: C19H30N4O4
• 平均质量: 378.4659
• 单一同位素质量: 378.22670546
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC(=O)CN1CCOCC1)Cc1oc(cc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(o1)C)NC(=O)CN1CCOCC1
• InChI: InChI=1S/C19H30N4O4/c1-3-20-19(25)17-10-15(11-23(17)12-16-5-4-14(2)27-16)21-18(24)13-22-6-8-26-9-7-22/h4-5,15,17H,3,6-13H2,1-2H3,(H,20,25)(H,21,24)/t15-,17+/m1/s1
• InChIKey: ICJIDHCTDJKWLF-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-ethyl-1-[(5-methylfuran-2-yl)methyl]-4-[2-(morpholin-4-yl)acetamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-1-[(5-methylfuran-2-yl)methyl]-4-[2-(morpholin-4-yl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4R)-N-ethyl-1-[(5-methyl-2-furyl)methyl]-4-[(morpholin-4-ylacetyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.796448
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9063087
• LogD (pH = 7.4): -0.77151674
• Log P: -0.71900576
• 摩尔折射率: 101.9024 cm^3
• 极化性: 39.485146 Å^3
• 极化表面积: 87.05 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: 6
• 质子供体: 2
• Log P: -0.26
• LOG S: -3.05
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 7