1-[4-(4-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-2-(1-methyl-1H-pyrrol-3-yl)ethan-1-one

• ChemBase编号: 369440
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n1n(cc(n1)CN1C[C@@H](CC1)O)C1CCN(C(=O)Cc2cn(cc2)C)CC1
• Canonical SMILES: O[C@@H]1CCN(C1)Cc1nnn(c1)C1CCN(CC1)C(=O)Cc1ccn(c1)C
• InChI: InChI=1S/C19H28N6O2/c1-22-6-2-15(11-22)10-19(27)24-8-3-17(4-9-24)25-13-16(20-21-25)12-23-7-5-18(26)14-23/h2,6,11,13,17-18,26H,3-5,7-10,12,14H2,1H3/t18-/m1/s1
• InChIKey: ZKKIYSVHVQPYTC-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-2-(1-methyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(4-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}-1,2,3-triazol-1-yl)piperidin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone
• 别名: (3R)-1-[(1-{1-[(1-methyl-1H-pyrrol-3-yl)acetyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.846585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5839114
• LogD (pH = 7.4): -0.39595658
• Log P: -0.307201
• 摩尔折射率: 114.2975 cm^3
• 极化性: 39.335648 Å^3
• 极化表面积: 79.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.35
• 极化表面积: 79.42 Å^2
• 可自由旋转的化学键: 5