1-methyl-4-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 589254
• 分子式: C16H25N5O2S
• 平均质量: 351.467
• 单一同位素质量: 351.17289607
• SMILES: c1(C(=O)N2CC3(N(CC2)C)CCC(=O)NCC3)c(nc(s1)NC)C
• Canonical SMILES: CNc1sc(c(n1)C)C(=O)N1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C16H25N5O2S/c1-11-13(24-15(17-2)19-11)14(23)21-9-8-20(3)16(10-21)5-4-12(22)18-7-6-16/h4-10H2,1-3H3,(H,17,19)(H,18,22)
• InChIKey: KWTMCAOOJOAXCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-{[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]carbonyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.039625
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4108276
• LogD (pH = 7.4): -0.8138818
• Log P: -0.5096504
• 摩尔折射率: 94.9451 cm^3
• 极化性: 35.45382 Å^3
• 极化表面积: 77.57 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: 2
• Log P: -1.53
• LOG S: -1.77
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 2