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

• ChemBase编号: 839195
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: c12c(c(cc(=O)n1CCN(CC2)C1CCSC1)OC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC(C)C)cc(=O)n2c1CCN(CC2)C1CSCC1
• InChI: InChI=1S/C18H26N2O4S/c1-12(2)24-15-10-16(21)20-8-7-19(13-5-9-25-11-13)6-4-14(20)17(15)18(22)23-3/h10,12-13H,4-9,11H2,1-3H3
• InChIKey: LNTGGPIKAGHEAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-9-(propan-2-yloxy)-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-isopropoxy-7-oxo-3-(thiolan-3-yl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-isopropoxy-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): -1.1123698
• LogD (pH = 7.4): 0.5459526
• Log P: 0.9311531
• 摩尔折射率: 101.2489 cm^3
• 极化性: 38.4921 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: 1.67
• LOG S: -1.52
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3