3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 770635
• 分子式: C20H35N5O2
• 平均质量: 377.5242
• 单一同位素质量: 377.27907539
• SMILES: N1(C(=O)CCc2n[nH]c(c2C)C)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C20H35N5O2/c1-15-16(2)21-22-19(15)5-6-20(27)25-12-17(18(13-25)14-26)11-24-8-4-7-23(3)9-10-24/h17-18,26H,4-14H2,1-3H3,(H,21,22)/t17-,18-/m1/s1
• InChIKey: XPKJONQRWKOABO-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]propan-1-one
• 别名: {(3R*,4R*)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.247447
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.0906787
• LogD (pH = 7.4): -2.5501552
• Log P: -0.45161986
• 摩尔折射率: 109.823 cm^3
• 极化性: 41.71281 Å^3
• 极化表面积: 75.7 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: 5
• 质子供体: 2
• Log P: 0.06
• LOG S: -3.31
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 6