(2S,4S)-N-methyl-4-{4-[4-(1,2,3,6-tetrahydropyridin-1-ylmethyl)phenyl]-1H-1,2,3-triazol-1-yl}pyrrolidine-2-carboxamide

• ChemBase编号: 362350
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1n(cc(n1)c1ccc(CN2CC=CCC2)cc1)[C@H]1C[C@H](NC1)C(=O)NC
• Canonical SMILES: CNC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)c1ccc(cc1)CN1CCC=CC1
• InChI: InChI=1S/C20H26N6O/c1-21-20(27)18-11-17(12-22-18)26-14-19(23-24-26)16-7-5-15(6-8-16)13-25-9-3-2-4-10-25/h2-3,5-8,14,17-18,22H,4,9-13H2,1H3,(H,21,27)/t17-,18-/m0/s1
• InChIKey: HVQKZUOYMOQMCQ-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-methyl-4-{4-[4-(1,2,3,6-tetrahydropyridin-1-ylmethyl)phenyl]-1H-1,2,3-triazol-1-yl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-{4-[4-(3,6-dihydro-2H-pyridin-1-ylmethyl)phenyl]-1,2,3-triazol-1-yl}-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-{4-[4-(3,6-dihydropyridin-1(2H)-ylmethyl)phenyl]-1H-1,2,3-triazol-1-yl}-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• LogD (pH = 5.5): -4.8341913
• LogD (pH = 7.4): -1.7780738
• Log P: 1.329526
• 摩尔折射率: 117.5697 cm^3
• 极化性: 41.87928 Å^3
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.40032
• 质子受体: 5
• 质子供体: 2

Provided by Chembridge

• Log P: 0.13
• LOG S: -3.29
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2