4-(cyclopropylmethyl)-1-(5-fluoro-1H-indole-2-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 359385
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: N1(C(CN(C(=O)c2[nH]c3c(c2)cc(cc3)F)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)c1cc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C21H26FN3O2/c1-13(2)19-12-24(8-7-20(26)25(19)11-14-3-4-14)21(27)18-10-15-9-16(22)5-6-17(15)23-18/h5-6,9-10,13-14,19,23H,3-4,7-8,11-12H2,1-2H3
• InChIKey: AVWIOTVBFVLJCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-(5-fluoro-1H-indole-2-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-1-(5-fluoro-1H-indole-2-carbonyl)-3-isopropyl-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-1-[(5-fluoro-1H-indol-2-yl)carbonyl]-3-isopropyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 12.398891
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7012308
• LogD (pH = 7.4): 2.7012277
• Log P: 2.7012315
• 摩尔折射率: 101.8972 cm^3
• 极化性: 39.87479 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: 1.69
• LOG S: -3.35
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4