4-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 417905
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: C1(C(=O)N2CCN(C(=O)COC)CCC2)CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)C(=O)C1CN(C(=O)C1)Cc1cccnc1
• InChI: InChI=1S/C19H26N4O4/c1-27-14-18(25)21-6-3-7-22(9-8-21)19(26)16-10-17(24)23(13-16)12-15-4-2-5-20-11-15/h2,4-5,11,16H,3,6-10,12-14H2,1H3
• InChIKey: QBUVTDYPVNHYGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• 别名: 4-{[4-(methoxyacetyl)-1,4-diazepan-1-yl]carbonyl}-1-(3-pyridinylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 19.824694
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9424934
• LogD (pH = 7.4): -1.8712286
• Log P: -1.870219
• 摩尔折射率: 98.9519 cm^3
• 极化性: 38.131958 Å^3
• 极化表面积: 83.05 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: 5
• 质子供体: 0
• Log P: -1.31
• LOG S: -0.82
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 5