(1S,5R)-3-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 377653
• 分子式: C18H24ClN3O3
• 平均质量: 365.85446
• 单一同位素质量: 365.15061932
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCc3cc(no3)Cl)C[C@H]1CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCc1onc(c1)Cl)C
• InChI: InChI=1S/C18H24ClN3O3/c1-12(2)7-8-22-14-4-3-13(18(22)24)10-21(11-14)17(23)6-5-15-9-16(19)20-25-15/h7,9,13-14H,3-6,8,10-11H2,1-2H3/t13-,14+/m0/s1
• InChIKey: AIVIWVHRLCWDAE-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[3-(3-chloro-5-isoxazolyl)propanoyl]-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7677486
• LogD (pH = 7.4): 1.7677491
• Log P: 1.7677491
• 摩尔折射率: 97.5847 cm^3
• 极化性: 36.67936 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.63
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5