3-(3-chloro-1,2-oxazol-5-yl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase编号: 369541
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: N1(C(=O)CCc2cc(no2)Cl)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)CCc1onc(c1)Cl
• InChI: InChI=1S/C19H23ClN4O2/c20-18-9-17(26-22-18)6-7-19(25)24-11-14-4-5-16(24)13-23(10-14)12-15-3-1-2-8-21-15/h1-3,8-9,14,16H,4-7,10-13H2/t14-,16+/m0/s1
• InChIKey: HYCLAJBHEZEZBO-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-6-[3-(3-chloroisoxazol-5-yl)propanoyl]-3-(pyridin-2-ylmethyl)-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): -0.19968562
• LogD (pH = 7.4): 1.373742
• Log P: 1.6543115
• 摩尔折射率: 100.7268 cm^3
• 极化性: 38.5261 Å^3
• 极化表面积: 62.47 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: 1.1
• LOG S: -1.57
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5