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

• ChemBase编号: 666772
• 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)c4cc(CCC(O)(C)C)ccc4)C1)(CN(C3)C)CN(C2)C
• Canonical SMILES: CN1C[C@]23[C@](C1)(CN(C2)C)CN(C3)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C22H33N3O2/c1-20(2,27)9-8-17-6-5-7-18(10-17)19(26)25-15-21-11-23(3)12-22(21,16-25)14-24(4)13-21/h5-7,10,27H,8-9,11-16H2,1-4H3/t21-,22+
• InChIKey: BSDLWGPUJJDGRX-SZPZYZBQSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{3-[(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-{3-[(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-(3-{[(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): -3.174427
• LogD (pH = 7.4): -0.5729874
• Log P: 1.1575774
• 摩尔折射率: 109.4689 cm^3
• 极化性: 42.19198 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