methyl 9-(cyclopentyloxy)-3-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 491226
• 分子式: C26H27N3O7
• 平均质量: 493.50848
• 单一同位素质量: 493.18490022
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC(=O)N1CCc2c(c(cc(=O)n2CC1)OC1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(CC2)C(=O)CN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C26H27N3O7/c1-35-26(34)23-19-10-11-27(12-13-28(19)21(30)14-20(23)36-16-6-2-3-7-16)22(31)15-29-24(32)17-8-4-5-9-18(17)25(29)33/h4-5,8-9,14,16H,2-3,6-7,10-13,15H2,1H3
• InChIKey: UFYKXJKGROOKJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(cyclopentyloxy)-3-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-(cyclopentyloxy)-3-[2-(1,3-dioxoisoindol-2-yl)acetyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-(cyclopentyloxy)-3-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• Acid pKa: 15.140671
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.72100145
• LogD (pH = 7.4): 0.72100145
• Log P: 0.72100145
• 摩尔折射率: 130.6766 cm^3
• 极化性: 48.608135 Å^3
• 极化表面积: 113.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.3
• 极化表面积: 115.22 Å^2
• 可自由旋转的化学键: 5