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

• ChemBase编号: 586412
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CCCn1ncc(c1)C)Cc1c(onc1C)C
• Canonical SMILES: Cc1cnn(c1)CCCN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C20H29N5O2/c1-14-9-21-24(10-14)8-4-7-23-11-17-5-6-18(12-23)25(20(17)26)13-19-15(2)22-27-16(19)3/h9-10,17-18H,4-8,11-13H2,1-3H3/t17-,18+/m0/s1
• InChIKey: XGUMAZSWLNLEEX-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[3-(4-methylpyrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-3-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-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): -1.7397114
• LogD (pH = 7.4): 0.003638746
• Log P: 1.1707513
• 摩尔折射率: 116.2276 cm^3
• 极化性: 39.474 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: 1.45
• LOG S: -3.15
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 6