1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 488214
• 分子式: C17H27N3O2S
• 平均质量: 337.48018
• 单一同位素质量: 337.18239812
• SMILES: N1(C(=O)Cc2ncsc2)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)Cc1cscn1
• InChI: InChI=1S/C17H27N3O2S/c21-11-15-10-20(17(22)7-16-12-23-13-18-16)9-14(15)8-19-5-3-1-2-4-6-19/h12-15,21H,1-11H2/t14-,15-/m1/s1
• InChIKey: RBQZIMARQCHBOR-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-(1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(1,3-thiazol-4-yl)ethanone
• 别名: [(3R*,4R*)-4-(1-azepanylmethyl)-1-(1,3-thiazol-4-ylacetyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7920296
• LogD (pH = 7.4): -1.7215638
• Log P: 0.6452274
• 摩尔折射率: 92.4314 cm^3
• 极化性: 35.79942 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.04
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5