N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-{8-methyl-3-oxo-2,8-diazaspiro[4.5]decan-2-yl}acetamide

• ChemBase编号: 492956
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: N1(C(=O)CC2(C1)CCN(CC2)C)CC(=O)N(Cc1nc(sc1)C)C
• Canonical SMILES: CN1CCC2(CC1)CC(=O)N(C2)CC(=O)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C17H26N4O2S/c1-13-18-14(11-24-13)9-20(3)16(23)10-21-12-17(8-15(21)22)4-6-19(2)7-5-17/h11H,4-10,12H2,1-3H3
• InChIKey: NFCZSZVDTPJWJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-{8-methyl-3-oxo-2,8-diazaspiro[4.5]decan-2-yl}acetamide
• IUPAC传统名: N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-{8-methyl-3-oxo-2,8-diazaspiro[4.5]decan-2-yl}acetamide
• 别名: N-methyl-2-(8-methyl-3-oxo-2,8-diazaspiro[4.5]dec-2-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 19.448969
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.8150148
• LogD (pH = 7.4): -2.178901
• Log P: -0.6636605
• 摩尔折射率: 93.9889 cm^3
• 极化性: 36.3265 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: 0.23
• LOG S: -3.26
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4