ethyl 4-[(2S,4R)-4-(dimethylamino)-2-(methoxycarbonyl)pyrrolidin-1-yl]piperidine-1-carboxylate

• ChemBase编号: 407873
• 分子式: C16H29N3O4
• 平均质量: 327.41916
• 单一同位素质量: 327.21580642
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)OC)C1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)OC)N(C)C
• InChI: InChI=1S/C16H29N3O4/c1-5-23-16(21)18-8-6-12(7-9-18)19-11-13(17(2)3)10-14(19)15(20)22-4/h12-14H,5-11H2,1-4H3/t13-,14+/m1/s1
• InChIKey: PTHLEUPCRJZWTQ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(2S,4R)-4-(dimethylamino)-2-(methoxycarbonyl)pyrrolidin-1-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[(2S,4R)-4-(dimethylamino)-2-(methoxycarbonyl)pyrrolidin-1-yl]piperidine-1-carboxylate
• 别名: ethyl 4-[(2S,4R)-4-(dimethylamino)-2-(methoxycarbonyl)pyrrolidin-1-yl]piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8778765
• LogD (pH = 7.4): -1.1994774
• Log P: 0.22264907
• 摩尔折射率: 87.2673 cm^3
• 极化性: 34.49601 Å^3
• 极化表面积: 62.32 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: 1.34
• LOG S: -1.73
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6