N-[(3R,4S)-1-[(dimethyl-4H-1,2,4-triazol-3-yl)methyl]-4-propylpyrrolidin-3-yl]cyclobutanecarboxamide

• ChemBase编号: 666230
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: c1(n(c(nn1)C)C)CN1C[C@H](NC(=O)C2CCC2)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C1CCC1)Cc1nnc(n1C)C
• InChI: InChI=1S/C17H29N5O/c1-4-6-14-9-22(11-16-20-19-12(2)21(16)3)10-15(14)18-17(23)13-7-5-8-13/h13-15H,4-11H2,1-3H3,(H,18,23)/t14-,15-/m0/s1
• InChIKey: XXBLOGRPBSFPQB-GJZGRUSLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.586731
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39704898
• LogD (pH = 7.4): 0.7411128
• Log P: 0.8185186
• 摩尔折射率: 92.0149 cm^3
• 极化性: 35.009167 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.71
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6