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

• ChemBase编号: 447285
• 分子式: C17H30N6O2
• 平均质量: 350.4591
• 单一同位素质量: 350.24302423
• SMILES: n1nn(cn1)CCCC(=O)N[C@H]1CN(C[C@@H]1CCC)C1CCOCC1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CCCn1cnnn1)C1CCOCC1
• InChI: InChI=1S/C17H30N6O2/c1-2-4-14-11-22(15-6-9-25-10-7-15)12-16(14)19-17(24)5-3-8-23-13-18-20-21-23/h13-16H,2-12H2,1H3,(H,19,24)/t14-,16-/m0/s1
• InChIKey: LZGLSURQRDIPGS-HOCLYGCPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.485147
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.312143
• LogD (pH = 7.4): -2.0168138
• Log P: 0.069595784
• 摩尔折射率: 108.4721 cm^3
• 极化性: 36.864025 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.7
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8