2,2-dimethyl-1-{2-[5-(morpholine-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}propan-1-one

• ChemBase编号: 397830
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: N1(C(=O)C(C)(C)C)C(c2sc(C(=O)N3CCOCC3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1C(=O)C(C)(C)C)N1CCOCC1
• InChI: InChI=1S/C18H26N2O3S/c1-18(2,3)17(22)20-8-4-5-13(20)14-6-7-15(24-14)16(21)19-9-11-23-12-10-19/h6-7,13H,4-5,8-12H2,1-3H3
• InChIKey: ANXXTKUNPBWQEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-1-{2-[5-(morpholine-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}propan-1-one
• IUPAC传统名: 2,2-dimethyl-1-{2-[5-(morpholine-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}propan-1-one
• 别名: 4-({5-[1-(2,2-dimethylpropanoyl)-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): 2.53145
• LogD (pH = 7.4): 2.5314507
• Log P: 2.5314507
• 摩尔折射率: 94.4058 cm^3
• 极化性: 36.253597 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 0.62
• LOG S: -2.29
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3