2-methyl-4-{4-[(1s,5s)-7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carbonyl]phenyl}butan-2-ol

• ChemBase编号: 784823
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: [C@@]123[C@@](CN(C(=O)c4ccc(cc4)CCC(O)(C)C)C1)(CN(C3)C)CN(C2)C
• Canonical SMILES: CN1C[C@]23[C@@](C1)(CN(C2)C)CN(C3)C(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C22H33N3O2/c1-20(2,27)10-9-17-5-7-18(8-6-17)19(26)25-15-21-11-23(3)12-22(21,16-25)14-24(4)13-21/h5-8,27H,9-16H2,1-4H3/t21-,22?
• InChIKey: XCPDCOMGALPYLA-YIRBZYSLSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{4-[(1s,5s)-7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.0^1,^5]undecane-3-carbonyl]phenyl}butan-2-ol
• IUPAC传统名: 2-methyl-4-{4-[(1s,5s)-7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.0^1,^5]undecane-3-carbonyl]phenyl}butan-2-ol
• 别名: 4-(4-{[(1s,5s)-7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.0~1,5~]undec-3-yl]carbonyl}phenyl)-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1838415
• LogD (pH = 7.4): -0.5806218
• Log P: 1.1575774
• 摩尔折射率: 109.4689 cm^3
• 极化性: 42.191944 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.59
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4