6-(benzyloxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(1,2,5-thiadiazole-3-carbonyl)-1,4-diazepan-2-one

• ChemBase编号: 335651
• 分子式: C22H27N5O4S
• 平均质量: 457.54588
• 单一同位素质量: 457.17837537
• SMILES: N1(C(=O)c2nsnc2)CC(=O)N(CC(C1)OCc1ccccc1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C1CN(CC(CN1CCCN1CCCC1=O)OCc1ccccc1)C(=O)c1nsnc1
• InChI: InChI=1S/C22H27N5O4S/c28-20-8-4-9-25(20)10-5-11-26-13-18(31-16-17-6-2-1-3-7-17)14-27(15-21(26)29)22(30)19-12-23-32-24-19/h1-3,6-7,12,18H,4-5,8-11,13-16H2
• InChIKey: LHNVGSYBMJVCPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(benzyloxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(1,2,5-thiadiazole-3-carbonyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-(benzyloxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(1,2,5-thiadiazole-3-carbonyl)-1,4-diazepan-2-one
• 别名: 6-(benzyloxy)-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-4-(1,2,5-thiadiazol-3-ylcarbonyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.433369
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.25617424
• LogD (pH = 7.4): 0.25617433
• Log P: 0.25617433
• 摩尔折射率: 120.4425 cm^3
• 极化性: 45.40879 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.62
• LOG S: -1.26
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 8