(1S,5R)-3-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 534916
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: N1(C(=O)c2c(nc(nc2)N(C)C)C)C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C18H27N5O2/c1-5-8-23-14-7-6-13(16(23)24)10-22(11-14)17(25)15-9-19-18(21(3)4)20-12(15)2/h9,13-14H,5-8,10-11H2,1-4H3/t13-,14+/m0/s1
• InChIKey: KXMUDCCZTWLULA-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[2-(dimethylamino)-4-methyl-5-pyrimidinyl]carbonyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9019587
• LogD (pH = 7.4): 0.90291584
• Log P: 0.90292805
• 摩尔折射率: 97.3775 cm^3
• 极化性: 36.161255 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.62
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4