8-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-(oxolan-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 518792
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)Cc1nc(sc1)C)CC2)CC1OCCC1
• Canonical SMILES: O=C(N1CCC2(CC1)CC(=O)N(C2)CC1CCCO1)Cc1csc(n1)C
• InChI: InChI=1S/C19H27N3O3S/c1-14-20-15(12-26-14)9-17(23)21-6-4-19(5-7-21)10-18(24)22(13-19)11-16-3-2-8-25-16/h12,16H,2-11,13H2,1H3
• InChIKey: QHWNIBBMLQEJLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-(oxolan-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-(oxolan-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(2-methyl-1,3-thiazol-4-yl)acetyl]-2-(tetrahydro-2-furanylmethyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.27631748
• LogD (pH = 7.4): 0.27765805
• Log P: 0.27767515
• 摩尔折射率: 99.0741 cm^3
• 极化性: 38.471443 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.3
• LOG S: -3.52
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4