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

• ChemBase编号: 654149
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: c1(n(c(nn1)C)C)CN1C[C@H](NC(=O)C2CCOCC2)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C1CCOCC1)Cc1nnc(n1C)C
• InChI: InChI=1S/C18H31N5O2/c1-4-5-15-10-23(12-17-21-20-13(2)22(17)3)11-16(15)19-18(24)14-6-8-25-9-7-14/h14-16H,4-12H2,1-3H3,(H,19,24)/t15-,16-/m0/s1
• InChIKey: JLIVKXPNKQCVIC-HOTGVXAUSA-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]oxane-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-[(dimethyl-1,2,4-triazol-3-yl)methyl]-4-propylpyrrolidin-3-yl]oxane-4-carboxamide
• 别名: N-{(3R*,4S*)-1-[(4,5-dimethyl-4H-1,2,4-triazol-3-yl)methyl]-4-propyl-3-pyrrolidinyl}tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.521049
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2004081
• LogD (pH = 7.4): -0.062246293
• Log P: 0.015159491
• 摩尔折射率: 98.7654 cm^3
• 极化性: 37.555958 Å^3
• 极化表面积: 72.28 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: 5
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.27
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6