2-methyl-1-(2-{5-[3-(morpholin-4-yl)azetidine-1-carbonyl]thiophen-2-yl}pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 730259
• 分子式: C20H29N3O3S
• 平均质量: 391.52756
• 单一同位素质量: 391.1929628
• SMILES: N1(C(=O)c2sc(C3N(C(=O)C(C)C)CCC3)cc2)CC(C1)N1CCOCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N1CC(C1)N1CCOCC1)C(C)C
• InChI: InChI=1S/C20H29N3O3S/c1-14(2)19(24)23-7-3-4-16(23)17-5-6-18(27-17)20(25)22-12-15(13-22)21-8-10-26-11-9-21/h5-6,14-16H,3-4,7-13H2,1-2H3
• InChIKey: TZDCOXQXKRSYER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-(2-{5-[3-(morpholin-4-yl)azetidine-1-carbonyl]thiophen-2-yl}pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 2-methyl-1-(2-{5-[3-(morpholin-4-yl)azetidine-1-carbonyl]thiophen-2-yl}pyrrolidin-1-yl)propan-1-one
• 别名: 4-(1-{[5-(1-isobutyryl-2-pyrrolidinyl)-2-thienyl]carbonyl}-3-azetidinyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7946451
• LogD (pH = 7.4): 1.8811015
• Log P: 1.882323
• 摩尔折射率: 105.6251 cm^3
• 极化性: 40.732693 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 0.39
• LOG S: -2.39
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4