9-methoxy-N-methyl-3-{9-methyl-9-azabicyclo[3.3.1]nonan-3-yl}-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 567745
• 分子式: C26H36N4O3S
• 平均质量: 484.65404
• 单一同位素质量: 484.25081203
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C1CC3N(C(C1)CCC3)C)CC2)C(=O)N(Cc1cscc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1cscc1)C)CCN(CC2)C1CC2CCCC(C1)N2C
• InChI: InChI=1S/C26H36N4O3S/c1-27(16-18-8-12-34-17-18)26(32)25-22-7-9-29(10-11-30(22)24(31)15-23(25)33-3)21-13-19-5-4-6-20(14-21)28(19)2/h8,12,15,17,19-21H,4-7,9-11,13-14,16H2,1-3H3
• InChIKey: YYJGTKKUIRBGJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-N-methyl-3-{9-methyl-9-azabicyclo[3.3.1]nonan-3-yl}-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-N-methyl-3-{9-methyl-9-azabicyclo[3.3.1]nonan-3-yl}-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-N-methyl-3-(9-methyl-9-azabicyclo[3.3.1]non-3-yl)-7-oxo-N-(3-thienylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.6489787
• LogD (pH = 7.4): -0.8555014
• Log P: 1.2837807
• 摩尔折射率: 137.8382 cm^3
• 极化性: 52.264267 Å^3
• 极化表面积: 56.33 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: 1.63
• LOG S: -2.06
• 极化表面积: 58.02 Å^2
• 可自由旋转的化学键: 4