9-methoxy-7-oxo-3-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]-N-(thiophen-2-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 587568
• 分子式: C24H28N4O5S
• 平均质量: 484.56792
• 单一同位素质量: 484.17804102
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C1CN(C(=O)C1)CC=C)CC2)OC)C(=O)NCc1sccc1
• Canonical SMILES: C=CCN1CC(CC1=O)C(=O)N1CCc2n(CC1)c(=O)cc(c2C(=O)NCc1cccs1)OC
• InChI: InChI=1S/C24H28N4O5S/c1-3-7-27-15-16(12-20(27)29)24(32)26-8-6-18-22(23(31)25-14-17-5-4-11-34-17)19(33-2)13-21(30)28(18)10-9-26/h3-5,11,13,16H,1,6-10,12,14-15H2,2H3,(H,25,31)
• InChIKey: OBTOKXBVODVIKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-oxo-3-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]-N-(thiophen-2-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-7-oxo-3-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]-N-(thiophen-2-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-[(1-allyl-5-oxo-3-pyrrolidinyl)carbonyl]-9-methoxy-7-oxo-N-(2-thienylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 14.897656
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.59995466
• LogD (pH = 7.4): -0.5999537
• Log P: -0.5999537
• 摩尔折射率: 129.8228 cm^3
• 极化性: 48.519573 Å^3
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.24
• 极化表面积: 100.95 Å^2
• 可自由旋转的化学键: 6