1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase编号: 858378
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: N1(C(=O)CCc2nc([nH]n2)C)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C17H29N5O2/c1-13-18-16(20-19-13)5-6-17(24)22-10-14(15(11-22)12-23)9-21-7-3-2-4-8-21/h14-15,23H,2-12H2,1H3,(H,18,19,20)/t14-,15-/m1/s1
• InChIKey: LMCNIJPYQBYZBB-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• 别名: [(3R*,4R*)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 8.916443
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.686789
• LogD (pH = 7.4): -2.1898994
• Log P: -0.9846688
• 摩尔折射率: 94.5063 cm^3
• 极化性: 35.71809 Å^3
• 极化表面积: 85.35 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: 2
• Log P: -0.44
• LOG S: -2.58
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 6