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

• ChemBase编号: 584847
• 分子式: C16H26N2O2S
• 平均质量: 310.45484
• 单一同位素质量: 310.17149908
• SMILES: N1(C(=O)c2oc(cc2)CSC)C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1ccc(o1)CSC
• InChI: InChI=1S/C16H26N2O2S/c1-5-6-12-9-18(10-14(12)17(2)3)16(19)15-8-7-13(20-15)11-21-4/h7-8,12,14H,5-6,9-11H2,1-4H3/t12-,14-/m1/s1
• InChIKey: WXHGZVKYPGQQDM-TZMCWYRMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.9244675
• LogD (pH = 7.4): 0.6437126
• Log P: 2.3019147
• 摩尔折射率: 89.0518 cm^3
• 极化性: 34.146706 Å^3
• 极化表面积: 36.69 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: 3
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.13
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 6