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

• ChemBase编号: 638246
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(C(=O)CCn3c(ncc3)CC)C[C@H](C1)CC2
• Canonical SMILES: CCc1nccn1CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C21H31N5O2/c1-4-20-22-8-10-25(20)9-7-21(27)26-12-17-5-6-18(26)13-24(11-17)14-19-15(2)23-28-16(19)3/h8,10,17-18H,4-7,9,11-14H2,1-3H3/t17-,18+/m0/s1
• InChIKey: KMDPTGOMSRFHIJ-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-(2-ethyl-1H-imidazol-1-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-(2-ethylimidazol-1-yl)propan-1-one
• 别名: (1S*,5R*)-3-[(3,5-dimethylisoxazol-4-yl)methyl]-6-[3-(2-ethyl-1H-imidazol-1-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): -2.4267478
• LogD (pH = 7.4): 0.14017211
• Log P: 1.0946138
• 摩尔折射率: 109.044 cm^3
• 极化性: 41.394913 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: 1.18
• LOG S: -3.02
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 6