(3R,4S)-4-cyclopropyl-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-3-amine

• ChemBase编号: 564943
• 分子式: C12H21N5
• 平均质量: 235.32864
• 单一同位素质量: 235.1796957
• SMILES: c1(ncnn1CC)CN1C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: CCn1ncnc1CN1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C12H21N5/c1-2-17-12(14-8-15-17)7-16-5-10(9-3-4-9)11(13)6-16/h8-11H,2-7,13H2,1H3/t10-,11+/m1/s1
• InChIKey: VVKSPKZRQQYPTQ-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.185704
• LogD (pH = 7.4): -2.1851985
• Log P: -0.015639119
• 摩尔折射率: 79.034 cm^3
• 极化性: 26.181824 Å^3
• 极化表面积: 59.97 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: 0.41
• LOG S: -0.26
• 极化表面积: 59.97 Å^2
• 可自由旋转的化学键: 4