N-[(3R,4S)-1-(cyclobutylmethyl)-4-propylpyrrolidin-3-yl]-2-(1H-1,2,3-triazol-1-yl)acetamide

• ChemBase编号: 709713
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: n1n(CC(=O)N[C@@H]2[C@H](CN(C2)CC2CCC2)CCC)ccn1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)Cn1nncc1)CC1CCC1
• InChI: InChI=1S/C16H27N5O/c1-2-4-14-10-20(9-13-5-3-6-13)11-15(14)18-16(22)12-21-8-7-17-19-21/h7-8,13-15H,2-6,9-12H2,1H3,(H,18,22)/t14-,15-/m0/s1
• InChIKey: GLUALFCHPZOCEK-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(cyclobutylmethyl)-4-propylpyrrolidin-3-yl]-2-(1H-1,2,3-triazol-1-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-1-(cyclobutylmethyl)-4-propylpyrrolidin-3-yl]-2-(1,2,3-triazol-1-yl)acetamide
• 别名: N-[(3R*,4S*)-1-(cyclobutylmethyl)-4-propyl-3-pyrrolidinyl]-2-(1H-1,2,3-triazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.209731
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9160663
• LogD (pH = 7.4): -0.6508979
• Log P: 1.4754
• 摩尔折射率: 96.869 cm^3
• 极化性: 33.323517 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.89
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7