1-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one

• ChemBase编号: 691547
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)Cc2onc(c2)C)[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2)Cc1onc(c1)C
• InChI: InChI=1S/C22H27N3O2/c1-15-8-21(27-23-15)11-22(26)25-13-16-6-7-19(25)14-24(12-16)20-9-17-4-2-3-5-18(17)10-20/h2-5,8,16,19-20H,6-7,9-14H2,1H3/t16-,19+/m0/s1
• InChIKey: ZAWWGRMBBDHAOO-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
• 别名: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(3-methyl-5-isoxazolyl)acetyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.096829
• LogD (pH = 7.4): 0.38483968
• Log P: 2.197316
• 摩尔折射率: 105.1111 cm^3
• 极化性: 40.155014 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.2
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3