2-methyl-N-[(3R,4S)-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-4-(propan-2-yl)pyrrolidin-3-yl]furan-3-carboxamide

• ChemBase编号: 864301
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)CCN2C(=O)CCC2)C(C)C)c(occ1)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)c1ccoc1C)CCN1CCCC1=O)C
• InChI: InChI=1S/C19H29N3O3/c1-13(2)16-11-21(8-9-22-7-4-5-18(22)23)12-17(16)20-19(24)15-6-10-25-14(15)3/h6,10,13,16-17H,4-5,7-9,11-12H2,1-3H3,(H,20,24)/t16-,17+/m1/s1
• InChIKey: RGQIHCRQOPMSDY-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(3R,4S)-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-4-(propan-2-yl)pyrrolidin-3-yl]furan-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidin-3-yl]-2-methylfuran-3-carboxamide
• 别名: N-{(3R*,4S*)-4-isopropyl-1-[2-(2-oxo-1-pyrrolidinyl)ethyl]-3-pyrrolidinyl}-2-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 14.576826
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4950885
• LogD (pH = 7.4): 0.27520558
• Log P: 1.0376686
• 摩尔折射率: 97.0335 cm^3
• 极化性: 37.03331 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: 1.72
• LOG S: -3.2
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 6