5-{[(3R,4S)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]methyl}-N,N-dimethylfuran-2-carboxamide

• ChemBase编号: 754009
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: c1(C(=O)N(C)C)oc(cc1)CN1C[C@@H]([C@H](C1)N(C)C)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1N(C)C)Cc1ccc(o1)C(=O)N(C)C)C
• InChI: InChI=1S/C17H29N3O2/c1-12(2)14-10-20(11-15(14)18(3)4)9-13-7-8-16(22-13)17(21)19(5)6/h7-8,12,14-15H,9-11H2,1-6H3/t14-,15+/m1/s1
• InChIKey: SXTZIWJMBKPUAZ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(3R,4S)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]methyl}-N,N-dimethylfuran-2-carboxamide
• IUPAC传统名: 5-{[(3R,4S)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]methyl}-N,N-dimethylfuran-2-carboxamide
• 别名: 5-{[(3R*,4S*)-3-(dimethylamino)-4-isopropyl-1-pyrrolidinyl]methyl}-N,N-dimethyl-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1855347
• LogD (pH = 7.4): -0.96252334
• Log P: 1.3706405
• 摩尔折射率: 89.8926 cm^3
• 极化性: 34.450405 Å^3
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.31
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 5