1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(1H-imidazol-1-yl)butan-1-one

• ChemBase编号: 534914
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: N1(C(=O)CCCn2cncc2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)CCCn1cncc1
• InChI: InChI=1S/C17H28N4O3/c22-13-16-12-21(11-15(16)10-19-6-8-24-9-7-19)17(23)2-1-4-20-5-3-18-14-20/h3,5,14-16,22H,1-2,4,6-13H2/t15-,16-/m1/s1
• InChIKey: IBNNNTPYNHQSDG-HZPDHXFCSA-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]-4-(1H-imidazol-1-yl)butan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(imidazol-1-yl)butan-1-one
• 别名: [(3R*,4R*)-1-[4-(1H-imidazol-1-yl)butanoyl]-4-(4-morpholinylmethyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6277766
• LogD (pH = 7.4): -1.7039962
• Log P: -1.441736
• 摩尔折射率: 92.0094 cm^3
• 极化性: 35.541615 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.61
• LOG S: -1.59
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 7