2-{4-[(5-cyclopentylthiophen-2-yl)methyl]morpholin-3-yl}-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 361467
• 分子式: C20H30N2O2S
• 平均质量: 362.5294
• 单一同位素质量: 362.20279921
• SMILES: C(=O)(CC1N(Cc2sc(cc2)C2CCCC2)CCOC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)CC1COCCN1Cc1ccc(s1)C1CCCC1
• InChI: InChI=1S/C20H30N2O2S/c23-20(21-9-3-4-10-21)13-17-15-24-12-11-22(17)14-18-7-8-19(25-18)16-5-1-2-6-16/h7-8,16-17H,1-6,9-15H2
• InChIKey: JHMDWMGDBHFNKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-cyclopentylthiophen-2-yl)methyl]morpholin-3-yl}-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-{4-[(5-cyclopentylthiophen-2-yl)methyl]morpholin-3-yl}-1-(pyrrolidin-1-yl)ethanone
• 别名: 4-[(5-cyclopentyl-2-thienyl)methyl]-3-[2-oxo-2-(1-pyrrolidinyl)ethyl]morpholine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.41
• 极化表面积: 32.78 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5422562
• LogD (pH = 7.4): 3.0249395
• Log P: 3.2328537
• 摩尔折射率: 101.6276 cm^3
• 极化性: 39.606266 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5