4-(cyclopropylmethyl)-3-(propan-2-yl)-1-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]-1,4-diazepan-5-one

• ChemBase编号: 772403
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: N1(C(CN(c2nc(C(=O)N3CCCC3)cnc2)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)c1cncc(n1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C21H31N5O2/c1-15(2)18-14-25(10-7-20(27)26(18)13-16-5-6-16)19-12-22-11-17(23-19)21(28)24-8-3-4-9-24/h11-12,15-16,18H,3-10,13-14H2,1-2H3
• InChIKey: AEAKNFUHRHANEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-3-(propan-2-yl)-1-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-[6-(pyrrolidin-1-ylcarbonyl)pyrazin-2-yl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5985694
• LogD (pH = 7.4): 1.5985707
• Log P: 1.5985707
• 摩尔折射率: 108.3141 cm^3
• 极化性: 41.025345 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 0
• Log P: 1.4
• LOG S: -3.21
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5