4-(cyclopropylmethyl)-3-(propan-2-yl)-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-1,4-diazepan-5-one

• ChemBase编号: 456174
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N1CC(N(C(=O)CC1)CC1CC1)C(C)C
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)c1cc2c([nH]1)ccs2)C
• InChI: InChI=1S/C19H25N3O2S/c1-12(2)16-11-21(7-5-18(23)22(16)10-13-3-4-13)19(24)15-9-17-14(20-15)6-8-25-17/h6,8-9,12-13,16,20H,3-5,7,10-11H2,1-2H3
• InChIKey: IEDNQXKYPBCIAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-3-(propan-2-yl)-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 9.810781
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4450583
• LogD (pH = 7.4): 2.443601
• Log P: 2.4450774
• 摩尔折射率: 98.5707 cm^3
• 极化性: 38.867474 Å^3
• 极化表面积: 56.41 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: 2
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.95
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4