(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-{[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 824079
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(n(nc3)CC=C)C)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: C=CCn1ncc(c1C)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C21H29N5O2/c1-5-8-26-15(3)18(9-22-26)11-24-10-17-6-7-19(12-24)25(21(17)27)13-20-14(2)23-28-16(20)4/h5,9,17,19H,1,6-8,10-13H2,2-4H3/t17-,19+/m0/s1
• InChIKey: GQKFDFWNTWVOMI-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-{[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-{[5-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(1-allyl-5-methyl-1H-pyrazol-4-yl)methyl]-6-[(3,5-dimethylisoxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5871588
• LogD (pH = 7.4): 1.0690961
• Log P: 1.4509336
• 摩尔折射率: 121.157 cm^3
• 极化性: 41.139717 Å^3
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.29
• LOG S: -3.1
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 6