4-(cyclopropylmethyl)-1-(1H-indol-5-ylmethyl)-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 361681
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: N1(C(=O)CCN(CC1C(C)C)Cc1cc2c([nH]cc2)cc1)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)Cc1ccc2c(c1)cc[nH]2)C
• InChI: InChI=1S/C21H29N3O/c1-15(2)20-14-23(10-8-21(25)24(20)13-16-3-4-16)12-17-5-6-19-18(11-17)7-9-22-19/h5-7,9,11,15-16,20,22H,3-4,8,10,12-14H2,1-2H3
• InChIKey: MPJPDAMOZQMEDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.408474
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.36669633
• LogD (pH = 7.4): 2.1087275
• Log P: 3.2819328
• 摩尔折射率: 101.4742 cm^3
• 极化性: 40.789227 Å^3
• 极化表面积: 39.34 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: 1
• Log P: 3.35
• LOG S: -4.54
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 5