N-[(3R,4S)-4-cyclopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]-2-(2H-1,2,3-triazol-2-yl)acetamide

• ChemBase编号: 516183
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)Cn1nccn1)C1CC1)C1CCOCC1
• Canonical SMILES: O=C(Cn1nccn1)N[C@H]1CN(C[C@@H]1C1CC1)C1CCOCC1
• InChI: InChI=1S/C16H25N5O2/c22-16(11-21-17-5-6-18-21)19-15-10-20(9-14(15)12-1-2-12)13-3-7-23-8-4-13/h5-6,12-15H,1-4,7-11H2,(H,19,22)/t14-,15+/m1/s1
• InChIKey: AODGZDDWAVDEET-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]-2-(2H-1,2,3-triazol-2-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]-2-(1,2,3-triazol-2-yl)acetamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]-2-(2H-1,2,3-triazol-2-yl)acetamide

理论计算性质

JChem

• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.887962
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.0896893
• LogD (pH = 7.4): -2.8042622
• Log P: -0.7046596
• 摩尔折射率: 97.5185 cm^3
• 极化性: 33.305737 Å^3

Provided by Chembridge

• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.84