1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 520416
• 分子式: C24H30N6O4
• 平均质量: 466.5328
• 单一同位素质量: 466.23285347
• SMILES: N1(C(=O)C2CN(C(=O)C2)CC=C)CC(=O)N(Cc2cn(nc2)C)CC(C1)OCc1cnccc1
• Canonical SMILES: C=CCN1CC(CC1=O)C(=O)N1CC(OCc2cccnc2)CN(C(=O)C1)Cc1cnn(c1)C
• InChI: InChI=1S/C24H30N6O4/c1-3-7-28-13-20(8-22(28)31)24(33)30-15-21(34-17-18-5-4-6-25-9-18)14-29(23(32)16-30)12-19-10-26-27(2)11-19/h3-6,9-11,20-21H,1,7-8,12-17H2,2H3
• InChIKey: DEVNBKVFACOMPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-[(1-methylpyrazol-4-yl)methyl]-4-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-[(1-allyl-5-oxo-3-pyrrolidinyl)carbonyl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.399881
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0470566
• LogD (pH = 7.4): -0.987655
• Log P: -0.9868286
• 摩尔折射率: 136.4354 cm^3
• 极化性: 47.88433 Å^3
• 极化表面积: 100.87 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: 7
• 质子供体: 0
• Log P: 2.06
• LOG S: -0.26
• 极化表面积: 100.87 Å^2
• 可自由旋转的化学键: 8