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

• ChemBase编号: 596677
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: N1(C(=O)CCCc2c[nH]nc2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C17H28N4O3/c22-13-16-12-21(11-15(16)10-20-4-6-24-7-5-20)17(23)3-1-2-14-8-18-19-9-14/h8-9,15-16,22H,1-7,10-13H2,(H,18,19)/t15-,16-/m1/s1
• InChIKey: KADHXZMQDWNFSU-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-pyrazol-4-yl)butan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: {(3R*,4R*)-4-(4-morpholinylmethyl)-1-[4-(1H-pyrazol-4-yl)butanoyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 14.284942
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3728497
• LogD (pH = 7.4): -0.9130935
• Log P: -0.7195296
• 摩尔折射率: 92.8159 cm^3
• 极化性: 35.53465 Å^3
• 极化表面积: 81.69 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: 2
• Log P: -0.98
• LOG S: -2.13
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 7