N-[(3R,4S)-1-[(2E)-2-methylbut-2-en-1-yl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-2-(2-oxopyrrolidin-1-yl)acetamide

• ChemBase编号: 756043
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: [C@@H]1(c2oc(cc2)C)[C@@H](NC(=O)CN2C(=O)CCC2)CN(C1)C/C(=C/C)/C
• Canonical SMILES: C/C=C(/CN1C[C@@H]([C@H](C1)c1ccc(o1)C)NC(=O)CN1CCCC1=O)\C
• InChI: InChI=1S/C20H29N3O3/c1-4-14(2)10-22-11-16(18-8-7-15(3)26-18)17(12-22)21-19(24)13-23-9-5-6-20(23)25/h4,7-8,16-17H,5-6,9-13H2,1-3H3,(H,21,24)/b14-4+/t16-,17-/m0/s1
• InChIKey: FONIIQHTDCOITB-UFUBCTGOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[(2E)-2-methylbut-2-en-1-yl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-2-(2-oxopyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-1-[(2E)-2-methylbut-2-en-1-yl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-2-(2-oxopyrrolidin-1-yl)acetamide
• 别名: N-[(3R*,4S*)-1-[(2E)-2-methyl-2-buten-1-yl]-4-(5-methyl-2-furyl)-3-pyrrolidinyl]-2-(2-oxo-1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.263371
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5840344
• LogD (pH = 7.4): 0.17526749
• Log P: 0.8449832
• 摩尔折射率: 101.5072 cm^3
• 极化性: 38.833218 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.49
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 6