(2S,4S)-4-(4-{2-[(dimethylamino)methyl]phenoxymethyl}-1H-1,2,3-triazol-1-yl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 498561
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1n(cc(n1)COc1c(CN(C)C)cccc1)[C@H]1C[C@H](NC1)C(=O)NC
• Canonical SMILES: CNC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)COc1ccccc1CN(C)C
• InChI: InChI=1S/C18H26N6O2/c1-19-18(25)16-8-15(9-20-16)24-11-14(21-22-24)12-26-17-7-5-4-6-13(17)10-23(2)3/h4-7,11,15-16,20H,8-10,12H2,1-3H3,(H,19,25)/t15-,16-/m0/s1
• InChIKey: BJNIWMDENGIWKO-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(4-{2-[(dimethylamino)methyl]phenoxymethyl}-1H-1,2,3-triazol-1-yl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(4-{2-[(dimethylamino)methyl]phenoxymethyl}-1,2,3-triazol-1-yl)-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-[4-({2-[(dimethylamino)methyl]phenoxy}methyl)-1H-1,2,3-triazol-1-yl]-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.859312
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.3406096
• LogD (pH = 7.4): -2.172557
• Log P: 0.30037203
• 摩尔折射率: 110.2545 cm^3
• 极化性: 38.478497 Å^3
• 极化表面积: 84.31 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: 6
• 质子供体: 2
• Log P: -0.64
• LOG S: -2.58
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 7