(3R,4S)-N,N-dimethyl-4-(5-methylfuran-2-yl)-1-(oxane-4-carbonyl)pyrrolidin-3-amine

• ChemBase编号: 722145
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: N1(C[C@H](c2oc(cc2)C)[C@H](C1)N(C)C)C(=O)C1CCOCC1
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N(C)C)C(=O)C1CCOCC1
• InChI: InChI=1S/C17H26N2O3/c1-12-4-5-16(22-12)14-10-19(11-15(14)18(2)3)17(20)13-6-8-21-9-7-13/h4-5,13-15H,6-11H2,1-3H3/t14-,15-/m0/s1
• InChIKey: NPTXVWBZFZTVFP-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-N,N-dimethyl-4-(5-methylfuran-2-yl)-1-(oxane-4-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-N,N-dimethyl-4-(5-methylfuran-2-yl)-1-(oxane-4-carbonyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-N,N-dimethyl-4-(5-methyl-2-furyl)-1-(tetrahydro-2H-pyran-4-ylcarbonyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8992851
• LogD (pH = 7.4): -0.12587632
• Log P: 0.7830232
• 摩尔折射率: 85.4409 cm^3
• 极化性: 33.034836 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.21
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 3