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

• ChemBase编号: 686513
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: N1(C(=O)c2cnc(nc2)NC)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C16H24N6O2/c1-17-15-19-9-12(10-20-15)14(24)22-8-7-21(2)16(11-22)4-3-13(23)18-6-5-16/h9-10H,3-8,11H2,1-2H3,(H,18,23)(H,17,19,20)
• InChIKey: NODTYAOYTWBTJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.918599
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.532772
• LogD (pH = 7.4): -1.8303393
• Log P: -1.3612272
• 摩尔折射率: 92.4981 cm^3
• 极化性: 34.09914 Å^3
• 极化表面积: 90.46 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: 5
• 质子供体: 2
• Log P: -2.35
• LOG S: -0.93
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 2