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

• ChemBase编号: 855214
• 分子式: C17H29N5O2S
• 平均质量: 367.50946
• 单一同位素质量: 367.20419619
• SMILES: n1c([nH]nc1C)SCC(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C17H29N5O2S/c1-13-18-17(20-19-13)25-12-16(24)22-9-14(15(10-22)11-23)8-21-6-4-2-3-5-7-21/h14-15,23H,2-12H2,1H3,(H,18,19,20)/t14-,15-/m1/s1
• InChIKey: CJHOXQZSGXCCGT-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• 别名: ((3R*,4R*)-4-(azepan-1-ylmethyl)-1-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 8.294845
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8595421
• LogD (pH = 7.4): -1.6560773
• Log P: -0.81431013
• 摩尔折射率: 102.2377 cm^3
• 极化性: 38.7939 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: 0.99
• LOG S: -2.72
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 6