2-methyl-4-(4-{[(1r,5r)-7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.01,5]undecan-3-yl]methyl}phenyl)butan-2-ol

• ChemBase编号: 708799
• 分子式: C22H35N3O
• 平均质量: 357.5328
• 单一同位素质量: 357.27801276
• SMILES: [C@]123[C@@](CN(C1)Cc1ccc(CCC(O)(C)C)cc1)(CN(C3)C)CN(C2)C
• Canonical SMILES: CN1C[C@]23[C@](C1)(CN(C2)Cc1ccc(cc1)CCC(O)(C)C)CN(C3)C
• InChI: InChI=1S/C22H35N3O/c1-20(2,26)10-9-18-5-7-19(8-6-18)11-25-16-21-12-23(3)13-22(21,17-25)15-24(4)14-21/h5-8,26H,9-17H2,1-4H3/t21-,22+
• InChIKey: FUKIWDSYUHOYJG-SZPZYZBQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 42.754894 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.385125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8089309
• LogD (pH = 7.4): -1.0563699
• Log P: 1.8009818
• 摩尔折射率: 109.1398 cm^3

Provided by Chembridge

• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -2.6