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

• ChemBase编号: 496503
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N1CC(N(C(=O)CC1)CC1CC1)C(C)C
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)c1[nH]c2c(c1C)cc(cc2)C)C
• InChI: InChI=1S/C23H31N3O2/c1-14(2)20-13-25(10-9-21(27)26(20)12-17-6-7-17)23(28)22-16(4)18-11-15(3)5-8-19(18)24-22/h5,8,11,14,17,20,24H,6-7,9-10,12-13H2,1-4H3
• InChIKey: MTGYMSHVABEPBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.745933
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5853715
• LogD (pH = 7.4): 3.5853722
• Log P: 3.5853722
• 摩尔折射率: 111.7632 cm^3
• 极化性: 43.753147 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: 2.48
• LOG S: -4.1
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4