4-[(2-aminopyridin-3-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 369154
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: C12(N(CCN(Cc3c(nccc3)N)C1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1cccnc1N
• InChI: InChI=1S/C16H25N5O/c1-20-9-10-21(11-13-3-2-7-19-15(13)17)12-16(20)5-4-14(22)18-8-6-16/h2-3,7H,4-6,8-12H2,1H3,(H2,17,19)(H,18,22)
• InChIKey: RXFKTNBKWXLCTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-aminopyridin-3-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(2-aminopyridin-3-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(2-aminopyridin-3-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.527261
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7849543
• LogD (pH = 7.4): -1.9887732
• Log P: -0.3980174
• 摩尔折射率: 88.2219 cm^3
• 极化性: 33.62748 Å^3
• 极化表面积: 74.49 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: -1.38
• LOG S: -1.54
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 2