(3R,4R)-1-[(dimethyl-4H-1,2,4-triazol-3-yl)methyl]-4-methyl-3-(propan-2-yl)pyrrolidin-3-ol

• ChemBase编号: 533294
• 分子式: C13H24N4O
• 平均质量: 252.35586
• 单一同位素质量: 252.19501141
• SMILES: c1(n(c(nn1)C)C)CN1C[C@]([C@@H](C1)C)(C(C)C)O
• Canonical SMILES: CC([C@]1(O)CN(C[C@H]1C)Cc1nnc(n1C)C)C
• InChI: InChI=1S/C13H24N4O/c1-9(2)13(18)8-17(6-10(13)3)7-12-15-14-11(4)16(12)5/h9-10,18H,6-8H2,1-5H3/t10-,13-/m1/s1
• InChIKey: CUSKCXBNQZJQHL-ZWNOBZJWSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(dimethyl-4H-1,2,4-triazol-3-yl)methyl]-4-methyl-3-(propan-2-yl)pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(dimethyl-1,2,4-triazol-3-yl)methyl]-3-isopropyl-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-1-[(4,5-dimethyl-4H-1,2,4-triazol-3-yl)methyl]-3-isopropyl-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.970902
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0485935
• LogD (pH = 7.4): -0.33502534
• Log P: 0.16112345
• 摩尔折射率: 73.3452 cm^3
• 极化性: 27.780249 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.96
• LOG S: -0.85
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 3