(3R,4S)-4-cyclopropyl-1-(1H-1,2,3-triazole-5-carbonyl)pyrrolidin-3-amine

• ChemBase编号: 560979
• 分子式: C10H15N5O
• 平均质量: 221.259
• 单一同位素质量: 221.12766013
• SMILES: N1(C(=O)c2[nH]nnc2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1[nH]nnc1
• InChI: InChI=1S/C10H15N5O/c11-8-5-15(4-7(8)6-1-2-6)10(16)9-3-12-14-13-9/h3,6-8H,1-2,4-5,11H2,(H,12,13,14)/t7-,8+/m1/s1
• InChIKey: QVQISRWYOCHFTO-SFYZADRCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-(1H-1,2,3-triazole-5-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-(3H-1,2,3-triazole-4-carbonyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-(1H-1,2,3-triazol-5-ylcarbonyl)-3-pyrrolidinamine

理论计算性质

JChem

• Acid pKa: 6.1305113
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.190548
• LogD (pH = 7.4): -2.5466526
• Log P: -2.5322006
• 摩尔折射率: 59.1319 cm^3
• 极化性: 22.114832 Å^3
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.47
• LOG S: -0.87
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 2