(3R,4S)-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-amine

• ChemBase编号: 709433
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1(C(=O)C2(c3ccc(cc3)OC)CCCC2)C[C@H](c2oc(cc2)C)[C@H](C1)N
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)N1C[C@@H]([C@H](C1)N)c1ccc(o1)C
• InChI: InChI=1S/C22H28N2O3/c1-15-5-10-20(27-15)18-13-24(14-19(18)23)21(25)22(11-3-4-12-22)16-6-8-17(26-2)9-7-16/h5-10,18-19H,3-4,11-14,23H2,1-2H3/t18-,19-/m0/s1
• InChIKey: CLLJIOXANBYPOT-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-1-{[1-(4-methoxyphenyl)cyclopentyl]carbonyl}-4-(5-methyl-2-furyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.078076705
• LogD (pH = 7.4): 1.3919287
• Log P: 2.7474697
• 摩尔折射率: 104.2813 cm^3
• 极化性: 40.75682 Å^3
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.78
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 4