methyl (2S,4R)-1-{[1,3-dimethyl-5-(morpholin-4-yl)-1H-pyrazol-4-yl]methyl}-4-(dimethylamino)pyrrolidine-2-carboxylate

• ChemBase编号: 859199
• 分子式: C18H31N5O3
• 平均质量: 365.47044
• 单一同位素质量: 365.24268988
• SMILES: c1(c(n(nc1C)C)N1CCOCC1)CN1[C@@H](C[C@H](C1)N(C)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1c(C)nn(c1N1CCOCC1)C)N(C)C
• InChI: InChI=1S/C18H31N5O3/c1-13-15(17(21(4)19-13)22-6-8-26-9-7-22)12-23-11-14(20(2)3)10-16(23)18(24)25-5/h14,16H,6-12H2,1-5H3/t14-,16+/m1/s1
• InChIKey: JTNVOGUTPISRQB-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-{[1,3-dimethyl-5-(morpholin-4-yl)-1H-pyrazol-4-yl]methyl}-4-(dimethylamino)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-{[1,3-dimethyl-5-(morpholin-4-yl)pyrazol-4-yl]methyl}-4-(dimethylamino)pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-4-(dimethylamino)-1-[(1,3-dimethyl-5-morpholin-4-yl-1H-pyrazol-4-yl)methyl]pyrrolidine-2-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.844012
• LogD (pH = 7.4): -1.1531175
• Log P: 0.25538728
• 摩尔折射率: 112.0367 cm^3
• 极化性: 38.809467 Å^3
• 极化表面积: 63.07 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: 6
• 质子供体: 0
• Log P: 0.69
• LOG S: -1.44
• 极化表面积: 63.07 Å^2
• 可自由旋转的化学键: 6