1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 603577
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CC(N(C(=O)CC1)CC1CC1)C(C)C
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)c1c(C)[nH]c(c1C)C(=O)C)C
• InChI: InChI=1S/C21H31N3O3/c1-12(2)17-11-23(9-8-18(26)24(17)10-16-6-7-16)21(27)19-13(3)20(15(5)25)22-14(19)4/h12,16-17,22H,6-11H2,1-5H3
• InChIKey: LMENDSLSMKACBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.4676285
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8102812
• LogD (pH = 7.4): 1.8102785
• Log P: 1.8102819
• 摩尔折射率: 105.9468 cm^3
• 极化性: 40.00769 Å^3
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.5
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 5