(1S,5R)-3-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 625877
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: N1(C(=O)c2c3c(onc3C)nc(c2)C)C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cc(C)nc2c1c(C)no2
• InChI: InChI=1S/C19H24N4O4/c1-11-8-15(16-12(2)21-27-17(16)20-11)19(25)22-9-13-4-5-14(10-22)23(18(13)24)6-7-26-3/h8,13-14H,4-7,9-10H2,1-3H3/t13-,14+/m0/s1
• InChIKey: NTIZFVPAZYKDKF-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(3,6-dimethylisoxazolo[5,4-b]pyridin-4-yl)carbonyl]-6-(2-methoxyethyl)-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): -0.22211616
• LogD (pH = 7.4): -0.2221143
• Log P: -0.22211426
• 摩尔折射率: 98.2664 cm^3
• 极化性: 37.56861 Å^3
• 极化表面积: 88.77 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: 6
• 质子供体: 0
• Log P: -0.64
• LOG S: -2.68
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 4