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

• ChemBase编号: 829744
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: c1(CC(=O)N2C[C@H]([C@H](C2)CO)CN2CCCCCC2)c([nH]nc1C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H32N4O2/c1-14-18(15(2)21-20-14)9-19(25)23-11-16(17(12-23)13-24)10-22-7-5-3-4-6-8-22/h16-17,24H,3-13H2,1-2H3,(H,20,21)/t16-,17-/m1/s1
• InChIKey: ZUSFWERUMSLLCI-IAGOWNOFSA-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-(3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
• 别名: {(3R*,4R*)-4-(1-azepanylmethyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 14.936816
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2044365
• LogD (pH = 7.4): -2.1311278
• Log P: 0.23569977
• 摩尔折射率: 101.0236 cm^3
• 极化性: 38.34115 Å^3
• 极化表面积: 72.46 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: 2
• Log P: 1.24
• LOG S: -2.8
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 5