(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 568525
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(C[C@H](C1)CC2)C/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C23H31N3O2/c1-17-23(18(2)28-24-17)16-25-13-20-6-9-21(15-25)26(14-20)12-4-5-19-7-10-22(27-3)11-8-19/h4-5,7-8,10-11,20-21H,6,9,12-16H2,1-3H3/b5-4+/t20-,21+/m0/s1
• InChIKey: ABLYVPGDZLEOON-ARMKIQIJSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(3,5-dimethylisoxazol-4-yl)methyl]-6-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-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): -0.11698777
• LogD (pH = 7.4): 1.5305752
• Log P: 3.2040427
• 摩尔折射率: 115.0498 cm^3
• 极化性: 43.63389 Å^3
• 极化表面积: 41.74 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: 3.0
• LOG S: -3.54
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 6