1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 492551
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: N1(C(=O)CCc2c[nH]nc2)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)CCc1c[nH]nc1
• InChI: InChI=1S/C18H30N4O2/c23-14-17-13-22(18(24)6-5-15-9-19-20-10-15)12-16(17)11-21-7-3-1-2-4-8-21/h9-10,16-17,23H,1-8,11-14H2,(H,19,20)/t16-,17-/m1/s1
• InChIKey: VZBSQRBBYCKDCJ-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]-3-(1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
• 别名: {(3R*,4R*)-4-(1-azepanylmethyl)-1-[3-(1H-pyrazol-4-yl)propanoyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 14.277368
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0878637
• LogD (pH = 7.4): -2.0174537
• Log P: 0.34933695
• 摩尔折射率: 95.8834 cm^3
• 极化性: 36.660404 Å^3
• 极化表面积: 72.46 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: 4
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.35
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 6