{5-methyl-3-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1,2-oxazol-4-yl}methanol

• ChemBase编号: 594989
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(C(=O)N2[C@H]3[C@@H]([C@@H](C2)c2ccc(cc2)C)N2CCC3CC2)c(c(on1)C)CO
• Canonical SMILES: OCc1c(C)onc1C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)C
• InChI: InChI=1S/C22H27N3O3/c1-13-3-5-15(6-4-13)17-11-25(20-16-7-9-24(10-8-16)21(17)20)22(27)19-18(12-26)14(2)28-23-19/h3-6,16-17,20-21,26H,7-12H2,1-2H3/t17-,20+,21+/m0/s1
• InChIKey: FIABTJMSJZPRJW-IOMROCGXSA-N

名称和登记号

名称

• IUPAC标准名: {5-methyl-3-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-1,2-oxazol-4-yl}methanol
• IUPAC传统名: {5-methyl-3-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-1,2-oxazol-4-yl}methanol
• 别名: (5-methyl-3-{[(2R*,3R*,6R*)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]carbonyl}isoxazol-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.636569
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5727924
• LogD (pH = 7.4): 1.1924641
• Log P: 1.9042453
• 摩尔折射率: 108.0549 cm^3
• 极化性: 40.657402 Å^3
• 极化表面积: 69.81 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: 5
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.46
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 3