(1S,5R)-3-({4-amino-6-[(3-methylphenyl)amino]-1,3,5-triazin-2-yl}methyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 479833
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1nc(nc(n1)N)Nc1cc(ccc1)C)C
• Canonical SMILES: Nc1nc(CN2C[C@@H]3CC[C@H](C2)N(C3=O)C)nc(n1)Nc1cccc(c1)C
• InChI: InChI=1S/C19H25N7O/c1-12-4-3-5-14(8-12)21-19-23-16(22-18(20)24-19)11-26-9-13-6-7-15(10-26)25(2)17(13)27/h3-5,8,13,15H,6-7,9-11H2,1-2H3,(H3,20,21,22,23,24)/t13-,15+/m0/s1
• InChIKey: UENQVNLIEAIXAN-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-({4-amino-6-[(3-methylphenyl)amino]-1,3,5-triazin-2-yl}methyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-({4-amino-6-[(3-methylphenyl)amino]-1,3,5-triazin-2-yl}methyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-({4-amino-6-[(3-methylphenyl)amino]-1,3,5-triazin-2-yl}methyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 12.808201
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.79764515
• LogD (pH = 7.4): 2.1152427
• Log P: 2.2421556
• 摩尔折射率: 106.2395 cm^3
• 极化性: 39.14357 Å^3
• 极化表面积: 100.27 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: 5
• 质子供体: 2
• Log P: 0.79
• LOG S: -2.55
• 极化表面积: 100.27 Å^2
• 可自由旋转的化学键: 4