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

• ChemBase编号: 544932
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: N1(C[C@@H]([C@H](C1)CCC)NC(=O)CCc1nc([nH]n1)C)C1CCCC1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CCc1n[nH]c(n1)C)C1CCCC1
• InChI: InChI=1S/C18H31N5O/c1-3-6-14-11-23(15-7-4-5-8-15)12-16(14)20-18(24)10-9-17-19-13(2)21-22-17/h14-16H,3-12H2,1-2H3,(H,20,24)(H,19,21,22)/t14-,16-/m0/s1
• InChIKey: SLGAXRGVYZQPDI-HOCLYGCPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.018686
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3688065
• LogD (pH = 7.4): -0.08566905
• Log P: 1.1901575
• 摩尔折射率: 96.2141 cm^3
• 极化性: 36.91881 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 1.82
• LOG S: -3.19
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7