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

• ChemBase编号: 782391
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: c1(C(=O)N2CC(N(C(=O)CC2)CC2CC2)C(C)C)cn(cc1)C(C)(C)C
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)c1ccn(c1)C(C)(C)C)C
• InChI: InChI=1S/C21H33N3O2/c1-15(2)18-14-22(10-9-19(25)24(18)12-16-6-7-16)20(26)17-8-11-23(13-17)21(3,4)5/h8,11,13,15-16,18H,6-7,9-10,12,14H2,1-5H3
• InChIKey: UCFZPRJEWRZWKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8972855
• LogD (pH = 7.4): 2.8972862
• Log P: 2.8972862
• 摩尔折射率: 104.1779 cm^3
• 极化性: 40.00686 Å^3
• 极化表面积: 45.55 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: 2
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.72
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 5