2-(cyclohex-1-en-1-yl)-1-{2-[5-(morpholine-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}ethan-1-one

• ChemBase编号: 442714
• 分子式: C21H28N2O3S
• 平均质量: 388.52362
• 单一同位素质量: 388.18206377
• SMILES: N1(C(=O)CC2=CCCCC2)C(c2sc(C(=O)N3CCOCC3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N1CCOCC1)CC1=CCCCC1
• InChI: InChI=1S/C21H28N2O3S/c24-20(15-16-5-2-1-3-6-16)23-10-4-7-17(23)18-8-9-19(27-18)21(25)22-11-13-26-14-12-22/h5,8-9,17H,1-4,6-7,10-15H2
• InChIKey: ITPQBAHBJNIPNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-1-{2-[5-(morpholine-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-1-{2-[5-(morpholine-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}ethanone
• 别名: 4-({5-[1-(1-cyclohexen-1-ylacetyl)-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): 2.628438
• LogD (pH = 7.4): 2.6284385
• Log P: 2.6284385
• 摩尔折射率: 107.3307 cm^3
• 极化性: 40.792427 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 1.75
• LOG S: -3.53
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4