8-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 565208
• 分子式: C15H21N5O2S
• 平均质量: 335.42454
• 单一同位素质量: 335.14159594
• SMILES: c12nc(sc1c(nn2C)C)N1CCC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)c1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C15H21N5O2S/c1-10-11-12(19(3)17-10)16-13(23-11)20-7-4-5-15(6-8-20)9-18(2)14(21)22-15/h4-9H2,1-3H3
• InChIKey: KKDCCKIMNQPAJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6185117
• LogD (pH = 7.4): 1.6186055
• Log P: 1.6186068
• 摩尔折射率: 98.6387 cm^3
• 极化性: 33.51391 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.23
• LOG S: -2.7
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 1