2-{2-[5-(3,3-dimethylpyrrolidine-1-carbonyl)thiophen-2-yl]pyrrolidine-1-carbonyl}-1-methyl-1H-pyrrole

• ChemBase编号: 374945
• 分子式: C21H27N3O2S
• 平均质量: 385.52298
• 单一同位素质量: 385.18239812
• SMILES: C(=O)(N1C(c2sc(C(=O)N3CC(CC3)(C)C)cc2)CCC1)c1n(ccc1)C
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1C(=O)c1cccn1C)N1CCC(C1)(C)C
• InChI: InChI=1S/C21H27N3O2S/c1-21(2)10-13-23(14-21)20(26)18-9-8-17(27-18)15-6-5-12-24(15)19(25)16-7-4-11-22(16)3/h4,7-9,11,15H,5-6,10,12-14H2,1-3H3
• InChIKey: HVSQEGJQMBYGRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[5-(3,3-dimethylpyrrolidine-1-carbonyl)thiophen-2-yl]pyrrolidine-1-carbonyl}-1-methyl-1H-pyrrole
• IUPAC传统名: 2-{2-[5-(3,3-dimethylpyrrolidine-1-carbonyl)thiophen-2-yl]pyrrolidine-1-carbonyl}-1-methylpyrrole
• 别名: 2-[(2-{5-[(3,3-dimethyl-1-pyrrolidinyl)carbonyl]-2-thienyl}-1-pyrrolidinyl)carbonyl]-1-methyl-1H-pyrrole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1769216
• LogD (pH = 7.4): 3.1769216
• Log P: 3.1769216
• 摩尔折射率: 108.2431 cm^3
• 极化性: 40.704163 Å^3
• 极化表面积: 45.55 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: 2
• 质子供体: 0
• Log P: 2.59
• LOG S: -4.22
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3