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

• ChemBase编号: 794281
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1(C(CN(C(=O)Cc2c[nH]c3c2cccc3)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C22H29N3O2/c1-15(2)20-14-24(10-9-21(26)25(20)13-16-7-8-16)22(27)11-17-12-23-19-6-4-3-5-18(17)19/h3-6,12,15-16,20,23H,7-11,13-14H2,1-2H3
• InChIKey: OPBQRHRFYLIHPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.057808
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.618693
• LogD (pH = 7.4): 2.6186938
• Log P: 2.6186938
• 摩尔折射率: 105.8547 cm^3
• 极化性: 42.277225 Å^3
• 极化表面积: 56.41 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: 2.93
• LOG S: -4.38
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 5