7-methyl-3-[2-(methylamino)pyridine-3-carbonyl]-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 748766
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: C(=O)(c1c(nccc1)NC)N1CCC2(C(=O)NCCCN2C)CC1
• Canonical SMILES: CNc1ncccc1C(=O)N1CCC2(CC1)N(C)CCCNC2=O
• InChI: InChI=1S/C17H25N5O2/c1-18-14-13(5-3-8-19-14)15(23)22-11-6-17(7-12-22)16(24)20-9-4-10-21(17)2/h3,5,8H,4,6-7,9-12H2,1-2H3,(H,18,19)(H,20,24)
• InChIKey: FJQBTLFJDGQMJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-[2-(methylamino)pyridine-3-carbonyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 7-methyl-3-[2-(methylamino)pyridine-3-carbonyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 7-methyl-3-{[2-(methylamino)pyridin-3-yl]carbonyl}-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 13.753962
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5833929
• LogD (pH = 7.4): -0.6812078
• Log P: -0.1910937
• 摩尔折射率: 94.471 cm^3
• 极化性: 34.961143 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: 0.21
• LOG S: -3.11
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 2