{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}(methyl)({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)amine

• ChemBase编号: 643602
• 分子式: C23H32N4OS
• 平均质量: 412.59138
• 单一同位素质量: 412.22968266
• SMILES: n1(c(nnc1SCCOc1ccccc1)CN(CC1=CC[C@@H]2C([C@H]1C2)(C)C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCCOc1ccccc1)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C23H32N4OS/c1-23(2)18-11-10-17(20(23)14-18)15-26(3)16-21-24-25-22(27(21)4)29-13-12-28-19-8-6-5-7-9-19/h5-10,18,20H,11-16H2,1-4H3/t18-,20-/m0/s1
• InChIKey: NWYABYUOSUKZTD-ICSRJNTNSA-N

名称和登记号

名称

• IUPAC标准名: {[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}(methyl)({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC传统名: {[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}(methyl)({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)amine
• 别名: 1-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]-N-methyl-N-({4-methyl-5-[(2-phenoxyethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.739756
• LogD (pH = 7.4): 3.8053424
• Log P: 3.8688622
• 摩尔折射率: 123.2187 cm^3
• 极化性: 46.981785 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.07
• LOG S: -5.02
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 9