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

• ChemBase编号: 472459
• 分子式: C21H29N5S
• 平均质量: 383.55346
• 单一同位素质量: 383.21436695
• SMILES: n1(c(nnc1SCc1ccncc1)CN(CC1=CC[C@@H]2C([C@H]1C2)(C)C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCc1ccncc1)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C21H29N5S/c1-21(2)17-6-5-16(18(21)11-17)12-25(3)13-19-23-24-20(26(19)4)27-14-15-7-9-22-10-8-15/h5,7-10,17-18H,6,11-14H2,1-4H3/t17-,18-/m0/s1
• InChIKey: FZBODJKGHDGUIZ-ROUUACIJSA-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-[(pyridin-4-ylmethyl)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-[(pyridin-4-ylmethyl)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-[(4-pyridinylmethyl)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): 1.6478081
• LogD (pH = 7.4): 2.8225296
• Log P: 2.8875206
• 摩尔折射率: 114.9682 cm^3
• 极化性: 43.560356 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.38
• LOG S: -4.2
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7