1-{2-[5-(morpholine-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}-3-(1H-pyrrol-1-yl)propan-1-one

• ChemBase编号: 757500
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: c1(sc(C2N(C(=O)CCn3cccc3)CCC2)cc1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N1CCOCC1)CCn1cccc1
• InChI: InChI=1S/C20H25N3O3S/c24-19(7-11-21-8-1-2-9-21)23-10-3-4-16(23)17-5-6-18(27-17)20(25)22-12-14-26-15-13-22/h1-2,5-6,8-9,16H,3-4,7,10-15H2
• InChIKey: PYMRJQJXFQISMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[5-(morpholine-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}-3-(1H-pyrrol-1-yl)propan-1-one
• IUPAC传统名: 1-{2-[5-(morpholine-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}-3-(pyrrol-1-yl)propan-1-one
• 别名: 4-[(5-{1-[3-(1H-pyrrol-1-yl)propanoyl]-2-pyrrolidinyl}-2-thienyl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9470619
• LogD (pH = 7.4): 1.947062
• Log P: 1.947062
• 摩尔折射率: 104.5572 cm^3
• 极化性: 39.87215 Å^3
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.87
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 5