1-[(3R,4R)-3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 394908
• 分子式: C17H31N5O2
• 平均质量: 337.46034
• 单一同位素质量: 337.24777526
• SMILES: N1(C(=O)Cn2ncc(c2)C)C[C@H]([C@H](C1)CO)CN(CCN(C)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)C(=O)Cn1ncc(c1)C
• InChI: InChI=1S/C17H31N5O2/c1-14-7-18-22(8-14)12-17(24)21-10-15(16(11-21)13-23)9-20(4)6-5-19(2)3/h7-8,15-16,23H,5-6,9-13H2,1-4H3/t15-,16-/m1/s1
• InChIKey: AEQBXBJDJKSJJD-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
• 别名: {(3R*,4R*)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-1-[(4-methyl-1H-pyrazol-1-yl)acetyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.5716367
• LogD (pH = 7.4): -2.9557264
• Log P: -0.89418954
• 摩尔折射率: 107.5927 cm^3
• 极化性: 36.998554 Å^3
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.53
• LOG S: -2.52
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 8