methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-7-oxo-3-(thiolan-3-yl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 712579
• 分子式: C24H28N2O4S
• 平均质量: 440.55512
• 单一同位素质量: 440.17697839
• SMILES: c12c(c(cc(=O)n1CCN(CC2)C1CCSC1)OC1Cc2c(C1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2Cc3c(C2)cccc3)cc(=O)n2c1CCN(CC2)C1CSCC1
• InChI: InChI=1S/C24H28N2O4S/c1-29-24(28)23-20-6-8-25(18-7-11-31-15-18)9-10-26(20)22(27)14-21(23)30-19-12-16-4-2-3-5-17(16)13-19/h2-5,14,18-19H,6-13,15H2,1H3
• InChIKey: KQXXLGRBEKCWFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-7-oxo-3-(thiolan-3-yl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-7-oxo-3-(thiolan-3-yl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-7-oxo-3-(tetrahydro-3-thienyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.22703712
• LogD (pH = 7.4): 1.8853595
• Log P: 2.27056
• 摩尔折射率: 124.4289 cm^3
• 极化性: 47.182224 Å^3
• 极化表面积: 59.08 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: 2.82
• LOG S: -3.58
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4