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

• ChemBase编号: 747034
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1(C(=O)CCc2c(onc2C)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)CCc1c(C)noc1C
• InChI: InChI=1S/C22H29N3O2/c1-16-21(17(2)27-23-16)10-11-22(26)25-14-19-8-9-20(25)15-24(13-19)12-18-6-4-3-5-7-18/h3-7,19-20H,8-15H2,1-2H3/t19-,20+/m0/s1
• InChIKey: DLYKCNIQZKOQRC-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(dimethyl-1,2-oxazol-4-yl)propan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(dimethyl-1,2-oxazol-4-yl)propan-1-one
• 别名: (1S*,5R*)-3-benzyl-6-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-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): -0.5475248
• LogD (pH = 7.4): 1.1315235
• Log P: 2.533128
• 摩尔折射率: 107.2495 cm^3
• 极化性: 40.959743 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.36
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5