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

• ChemBase编号: 721155
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: N1(C[C@@H]([C@H](C1)CCC)NC(=O)CCc1nc([nH]n1)C)C1CCOCC1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CCc1n[nH]c(n1)C)C1CCOCC1
• InChI: InChI=1S/C18H31N5O2/c1-3-4-14-11-23(15-7-9-25-10-8-15)12-16(14)20-18(24)6-5-17-19-13(2)21-22-17/h14-16H,3-12H2,1-2H3,(H,20,24)(H,19,21,22)/t14-,16-/m0/s1
• InChIKey: JKIJHKIMFZNYIF-HOCLYGCPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 8.9765005
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6881964
• LogD (pH = 7.4): -1.2970653
• Log P: -0.04858829
• 摩尔折射率: 98.2764 cm^3
• 极化性: 37.625526 Å^3

Provided by Chembridge

• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.61