1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-(pyrazin-2-yl)propan-1-one

• ChemBase编号: 608153
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: N1(C(=O)CCc2nccnc2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)CCc1cnccn1
• InChI: InChI=1S/C17H26N4O3/c22-13-15-12-21(11-14(15)10-20-5-7-24-8-6-20)17(23)2-1-16-9-18-3-4-19-16/h3-4,9,14-15,22H,1-2,5-8,10-13H2/t14-,15-/m1/s1
• InChIKey: TZCPIDGLLGMLCD-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-(pyrazin-2-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-(pyrazin-2-yl)propan-1-one
• 别名: {(3R*,4R*)-4-(4-morpholinylmethyl)-1-[3-(2-pyrazinyl)propanoyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.6828918
• LogD (pH = 7.4): -2.2232733
• Log P: -2.0297112
• 摩尔折射率: 89.7899 cm^3
• 极化性: 35.09326 Å^3
• 极化表面积: 78.79 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: 6
• 质子供体: 1
• Log P: -1.98
• LOG S: -1.26
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6