propan-2-yl 4-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]piperidine-1-carboxylate

• ChemBase编号: 387087
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC)C1CCN(C(=O)OC(C)C)CC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C1CCN(CC1)C(=O)OC(C)C
• InChI: InChI=1S/C22H35N3O3/c1-16(2)28-22(26)24-12-10-18(11-13-24)25-14-20(21(15-25)23(3)4)17-6-8-19(27-5)9-7-17/h6-9,16,18,20-21H,10-15H2,1-5H3/t20-,21+/m0/s1
• InChIKey: QPDWVQDTKDOGPQ-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 4-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]piperidine-1-carboxylate
• IUPAC传统名: isopropyl 4-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]piperidine-1-carboxylate
• 别名: isopropyl 4-[(3S*,4R*)-3-(dimethylamino)-4-(4-methoxyphenyl)-1-pyrrolidinyl]-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4670795
• LogD (pH = 7.4): 0.018514559
• Log P: 2.2588468
• 摩尔折射率: 112.0617 cm^3
• 极化性: 43.88505 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: 2.66
• LOG S: -3.3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6