2-[(4-methyl-1,3-thiazol-2-yl)methyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 635185
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: C1(=O)C2(CN(Cc3nc(cs3)C)CC2)CCCN1C1CCOCC1
• Canonical SMILES: Cc1csc(n1)CN1CCC2(C1)CCCN(C2=O)C1CCOCC1
• InChI: InChI=1S/C18H27N3O2S/c1-14-12-24-16(19-14)11-20-8-6-18(13-20)5-2-7-21(17(18)22)15-3-9-23-10-4-15/h12,15H,2-11,13H2,1H3
• InChIKey: XTISPWTUTRHOKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methyl-1,3-thiazol-2-yl)methyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(4-methyl-1,3-thiazol-2-yl)methyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(4-methyl-1,3-thiazol-2-yl)methyl]-7-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.036313
• LogD (pH = 7.4): -0.2651778
• Log P: 0.6910671
• 摩尔折射率: 94.816 cm^3
• 极化性: 36.90575 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.64
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3