ethyl 4-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]piperidine-1-carboxylate

• ChemBase编号: 712104
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC)C1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• InChI: InChI=1S/C21H33N3O3/c1-5-27-21(25)23-12-10-17(11-13-23)24-14-19(20(15-24)22(2)3)16-6-8-18(26-4)9-7-16/h6-9,17,19-20H,5,10-15H2,1-4H3/t19-,20+/m0/s1
• InChIKey: QQVAPGXLQFGWTC-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]piperidine-1-carboxylate
• 别名: ethyl 4-[(3S*,4R*)-3-(dimethylamino)-4-(4-methoxyphenyl)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): -1.8836546
• LogD (pH = 7.4): -0.39806047
• Log P: 1.8422717
• 摩尔折射率: 107.6429 cm^3
• 极化性: 42.043423 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 2.31
• LOG S: -2.9
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6