3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]propanamide

• ChemBase编号: 451274
• 分子式: C17H30N6O2
• 平均质量: 350.4591
• 单一同位素质量: 350.24302423
• SMILES: n1nn(c(n1)C)CCC(=O)N[C@H]1CN(C[C@@H]1CCC)C1CCOCC1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CCn1nnnc1C)C1CCOCC1
• InChI: InChI=1S/C17H30N6O2/c1-3-4-14-11-22(15-6-9-25-10-7-15)12-16(14)18-17(24)5-8-23-13(2)19-20-21-23/h14-16H,3-12H2,1-2H3,(H,18,24)/t14-,16-/m0/s1
• InChIKey: UJWMVBJUCJTFSD-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]propanamide
• IUPAC传统名: 3-(5-methyl-1,2,3,4-tetrazol-1-yl)-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]propanamide
• 别名: 3-(5-methyl-1H-tetrazol-1-yl)-N-[(3R*,4S*)-4-propyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.460398
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4777398
• LogD (pH = 7.4): -2.1824095
• Log P: -0.096000694
• 摩尔折射率: 108.1578 cm^3
• 极化性: 36.786606 Å^3
• 极化表面积: 85.17 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: 6
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.28
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7