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

• ChemBase编号: 759572
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1(C(CN(C(=O)c2cc3c(c([nH]c3cc2)C)C)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)c1ccc2c(c1)c(C)c([nH]2)C)C
• InChI: InChI=1S/C23H31N3O2/c1-14(2)21-13-25(10-9-22(27)26(21)12-17-5-6-17)23(28)18-7-8-20-19(11-18)15(3)16(4)24-20/h7-8,11,14,17,21,24H,5-6,9-10,12-13H2,1-4H3
• InChIKey: DTYTVMLPSJGUBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.125793
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3515103
• LogD (pH = 7.4): 3.351511
• Log P: 3.351511
• 摩尔折射率: 111.9942 cm^3
• 极化性: 43.744358 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: 2.85
• LOG S: -4.42
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4