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

• ChemBase编号: 564974
• 分子式: C18H29N3O2S
• 平均质量: 351.50676
• 单一同位素质量: 351.19804818
• SMILES: N1(C(=O)Cc2nc(sc2)C)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C18H29N3O2S/c1-14-19-17(13-24-14)8-18(23)21-10-15(16(11-21)12-22)9-20-6-4-2-3-5-7-20/h13,15-16,22H,2-12H2,1H3/t15-,16-/m1/s1
• InChIKey: JEABOUSIQPEDLA-HZPDHXFCSA-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-(2-methyl-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-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: {(3R*,4R*)-4-(azepan-1-ylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidin-3-yl}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): -2.6701229
• LogD (pH = 7.4): -1.5985137
• Log P: 0.7682921
• 摩尔折射率: 96.8721 cm^3
• 极化性: 37.555885 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: 1.11
• LOG S: -2.71
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5