(1S,6R)-9-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 731079
• 分子式: C15H21N3O4
• 平均质量: 307.34494
• 单一同位素质量: 307.15320617
• SMILES: c1(C(=O)N2[C@H]3CC(=O)N(C[C@@H]2CC3)C)c(c(on1)C)COC
• Canonical SMILES: COCc1c(C)onc1C(=O)N1[C@H]2CC[C@@H]1CC(=O)N(C2)C
• InChI: InChI=1S/C15H21N3O4/c1-9-12(8-21-3)14(16-22-9)15(20)18-10-4-5-11(18)7-17(2)13(19)6-10/h10-11H,4-8H2,1-3H3/t10-,11+/m1/s1
• InChIKey: YTJBRQYNQLEXTJ-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-{[4-(methoxymethyl)-5-methylisoxazol-3-yl]carbonyl}-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

Provided by Chembridge

• Log P: -1.79
• LOG S: -1.22
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 80.0286 cm^3
• 极化性: 29.89438 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.19381581
• LogD (pH = 7.4): -0.19381575
• Log P: -0.19381575