methyl 5-methyl-4-{1-oxa-8-azaspiro[4.5]decan-8-yl}thieno[2,3-d]pyrimidine-6-carboxylate

• ChemBase编号: 332666
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: c12c(c(sc1ncnc2N1CCC2(OCCC2)CC1)C(=O)OC)C
• Canonical SMILES: COC(=O)c1sc2c(c1C)c(ncn2)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C17H21N3O3S/c1-11-12-14(18-10-19-15(12)24-13(11)16(21)22-2)20-7-5-17(6-8-20)4-3-9-23-17/h10H,3-9H2,1-2H3
• InChIKey: ODRFKVZYXVOUCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-methyl-4-{1-oxa-8-azaspiro[4.5]decan-8-yl}thieno[2,3-d]pyrimidine-6-carboxylate
• IUPAC传统名: methyl 5-methyl-4-{1-oxa-8-azaspiro[4.5]decan-8-yl}thieno[2,3-d]pyrimidine-6-carboxylate
• 别名: methyl 5-methyl-4-(1-oxa-8-azaspiro[4.5]dec-8-yl)thieno[2,3-d]pyrimidine-6-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.928372
• LogD (pH = 7.4): 2.9357193
• Log P: 2.9358137
• 摩尔折射率: 93.5138 cm^3
• 极化性: 35.40869 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.64
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 3