methyl (2S,4R)-4-(dimethylamino)-1-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidine-2-carboxylate

• ChemBase编号: 665226
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)OC)Cc1cc(Cn2nccc2)ccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)Cn1cccn1)N(C)C
• InChI: InChI=1S/C19H26N4O2/c1-21(2)17-11-18(19(24)25-3)22(14-17)12-15-6-4-7-16(10-15)13-23-9-5-8-20-23/h4-10,17-18H,11-14H2,1-3H3/t17-,18+/m1/s1
• InChIKey: MJGLIRLXYBFYHD-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(dimethylamino)-1-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(dimethylamino)-1-{[3-(pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-4-(dimethylamino)-1-[3-(1H-pyrazol-1-ylmethyl)benzyl]pyrrolidine-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2216917
• LogD (pH = 7.4): 0.45617512
• Log P: 1.8696558
• 摩尔折射率: 109.3014 cm^3
• 极化性: 38.14849 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 2.15
• LOG S: -2.52
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7