3-methyl-7-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 448880
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: C1(=O)N(CC2(O1)CN(Cc1nc3c(s1)CCCC3)CCC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C16H23N3O2S/c1-18-10-16(21-15(18)20)7-4-8-19(11-16)9-14-17-12-5-2-3-6-13(12)22-14/h2-11H2,1H3
• InChIKey: LJWDOHRLKHIULB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-7-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-7-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.46993393
• LogD (pH = 7.4): 1.968944
• Log P: 2.1878498
• 摩尔折射率: 85.1783 cm^3
• 极化性: 33.15839 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.28
• LOG S: -3.34
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 2