(3E)-1-{2-[5-(4-methyl-1,4-diazepane-1-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}pent-3-en-1-one

• ChemBase编号: 399361
• 分子式: C20H29N3O2S
• 平均质量: 375.52816
• 单一同位素质量: 375.19804818
• SMILES: c1(sc(C2N(C(=O)C/C=C/C)CCC2)cc1)C(=O)N1CCN(CCC1)C
• Canonical SMILES: C/C=C/CC(=O)N1CCCC1c1ccc(s1)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C20H29N3O2S/c1-3-4-8-19(24)23-13-5-7-16(23)17-9-10-18(26-17)20(25)22-12-6-11-21(2)14-15-22/h3-4,9-10,16H,5-8,11-15H2,1-2H3/b4-3+
• InChIKey: ACXVHIVQAROPMO-ONEGZZNKSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-1-{2-[5-(4-methyl-1,4-diazepane-1-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}pent-3-en-1-one
• IUPAC传统名: (3E)-1-{2-[5-(4-methyl-1,4-diazepane-1-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}pent-3-en-1-one
• 别名: 1-methyl-4-[(5-{1-[(3E)-3-pentenoyl]-2-pyrrolidinyl}-2-thienyl)carbonyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.24882329
• LogD (pH = 7.4): 1.8135122
• Log P: 2.0852456
• 摩尔折射率: 107.4899 cm^3
• 极化性: 40.49483 Å^3
• 极化表面积: 43.86 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: 0.91
• LOG S: -2.72
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4