N-methyl-2-{8-methyl-3-oxo-2,8-diazaspiro[4.5]decan-2-yl}-N-(1,3-thiazol-2-ylmethyl)acetamide

• ChemBase编号: 742415
• 分子式: C16H24N4O2S
• 平均质量: 336.45236
• 单一同位素质量: 336.16199703
• SMILES: N1(C(=O)CC2(C1)CCN(CC2)C)CC(=O)N(Cc1nccs1)C
• Canonical SMILES: CN1CCC2(CC1)CC(=O)N(C2)CC(=O)N(Cc1nccs1)C
• InChI: InChI=1S/C16H24N4O2S/c1-18-6-3-16(4-7-18)9-14(21)20(12-16)11-15(22)19(2)10-13-17-5-8-23-13/h5,8H,3-4,6-7,9-12H2,1-2H3
• InChIKey: BLTFTPSLDWRISB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{8-methyl-3-oxo-2,8-diazaspiro[4.5]decan-2-yl}-N-(1,3-thiazol-2-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-{8-methyl-3-oxo-2,8-diazaspiro[4.5]decan-2-yl}-N-(1,3-thiazol-2-ylmethyl)acetamide
• 别名: N-methyl-2-(8-methyl-3-oxo-2,8-diazaspiro[4.5]dec-2-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.440722
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.9455962
• LogD (pH = 7.4): -2.310261
• Log P: -0.79503065
• 摩尔折射率: 89.3974 cm^3
• 极化性: 34.574886 Å^3
• 极化表面积: 56.75 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: 0.8
• LOG S: -2.34
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4