(1S,5R)-3-methyl-6-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 358903
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: N1(C(=O)c2nc(nc(c2)CC(C)C)C)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CC(Cc1nc(C)nc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C)C
• InChI: InChI=1S/C18H28N4O/c1-12(2)7-15-8-17(20-13(3)19-15)18(23)22-10-14-5-6-16(22)11-21(4)9-14/h8,12,14,16H,5-7,9-11H2,1-4H3/t14-,16+/m0/s1
• InChIKey: WZXBFQBOCUEIRE-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-methyl-6-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-methyl-6-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(6-isobutyl-2-methyl-4-pyrimidinyl)carbonyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.61979294
• LogD (pH = 7.4): 1.1705973
• Log P: 2.1634998
• 摩尔折射率: 92.086 cm^3
• 极化性: 35.2326 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.11
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3