(3S,4R)-1-(6-fluoro-1H-1,3-benzodiazole-2-carbonyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine

• ChemBase编号: 540876
• 分子式: C17H23FN4O
• 平均质量: 318.3891232
• 单一同位素质量: 318.1855896
• SMILES: c1(nc2c([nH]1)cc(cc2)F)C(=O)N1C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1[nH]c2c(n1)ccc(c2)F
• InChI: InChI=1S/C17H23FN4O/c1-4-5-11-9-22(10-15(11)21(2)3)17(23)16-19-13-7-6-12(18)8-14(13)20-16/h6-8,11,15H,4-5,9-10H2,1-3H3,(H,19,20)/t11-,15-/m1/s1
• InChIKey: ZOEUCSSAFZGDKO-IAQYHMDHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(6-fluoro-1H-1,3-benzodiazole-2-carbonyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-(5-fluoro-3H-1,3-benzodiazole-2-carbonyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-[(6-fluoro-1H-benzimidazol-2-yl)carbonyl]-N,N-dimethyl-4-propylpyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 8.306622
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8140295
• LogD (pH = 7.4): 0.7181307
• Log P: 1.555394
• 摩尔折射率: 87.738 cm^3
• 极化性: 34.51262 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.23
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4