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

• ChemBase编号: 684578
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(C(=O)CCc3cn(nc3)C)C[C@H](C1)CC2
• Canonical SMILES: Cn1ncc(c1)CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C20H29N5O2/c1-14-19(15(2)27-22-14)13-24-10-17-4-6-18(12-24)25(11-17)20(26)7-5-16-8-21-23(3)9-16/h8-9,17-18H,4-7,10-13H2,1-3H3/t17-,18+/m0/s1
• InChIKey: ZJUXXMDGEXIQQM-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: (1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-6-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.566522
• LogD (pH = 7.4): 0.20348495
• Log P: 0.9609881
• 摩尔折射率: 116.1529 cm^3
• 极化性: 39.54789 Å^3
• 极化表面积: 67.4 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: 5
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.64
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 5