methyl (2S,4R)-4-(dimethylamino)-1-[1-(3,5-dimethylphenyl)piperidin-4-yl]pyrrolidine-2-carboxylate

• ChemBase编号: 441007
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)OC)C1CCN(c2cc(cc(c2)C)C)CC1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C1CCN(CC1)c1cc(C)cc(c1)C)N(C)C
• InChI: InChI=1S/C21H33N3O2/c1-15-10-16(2)12-18(11-15)23-8-6-17(7-9-23)24-14-19(22(3)4)13-20(24)21(25)26-5/h10-12,17,19-20H,6-9,13-14H2,1-5H3/t19-,20+/m1/s1
• InChIKey: DQAFIYJHJBZUGR-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(dimethylamino)-1-[1-(3,5-dimethylphenyl)piperidin-4-yl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(dimethylamino)-1-[1-(3,5-dimethylphenyl)piperidin-4-yl]pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-4-(dimethylamino)-1-[1-(3,5-dimethylphenyl)piperidin-4-yl]pyrrolidine-2-carboxylate

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3333651
• LogD (pH = 7.4): 1.4877663
• Log P: 2.9376187
• 摩尔折射率: 107.2048 cm^3
• 极化性: 41.30146 Å^3
• 极化表面积: 36.02 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 3.6
• LOG S: -3.89
• 极化表面积: 36.02 Å^2