(3S,4R)-1-{5-[(diethylamino)methyl]-2-methylfuran-3-carbonyl}-N,N-dimethyl-4-propylpyrrolidin-3-amine

• ChemBase编号: 460077
• 分子式: C20H35N3O2
• 平均质量: 349.5108
• 单一同位素质量: 349.27292738
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)CCC)N(C)C)c(oc(c1)CN(CC)CC)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1cc(oc1C)CN(CC)CC
• InChI: InChI=1S/C20H35N3O2/c1-7-10-16-12-23(14-19(16)21(5)6)20(24)18-11-17(25-15(18)4)13-22(8-2)9-3/h11,16,19H,7-10,12-14H2,1-6H3/t16-,19-/m1/s1
• InChIKey: VDZJVFUITSVICM-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{5-[(diethylamino)methyl]-2-methylfuran-3-carbonyl}-N,N-dimethyl-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-{5-[(diethylamino)methyl]-2-methylfuran-3-carbonyl}-N,N-dimethyl-4-propylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-{5-[(diethylamino)methyl]-2-methyl-3-furoyl}-N,N-dimethyl-4-propyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.3069603
• LogD (pH = 7.4): 0.034873027
• Log P: 2.5213661
• 摩尔折射率: 104.7144 cm^3
• 极化性: 39.896423 Å^3
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.07
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 8