(3R,4S)-1-cyclopentanecarbonyl-4-(3-methoxyphenyl)pyrrolidin-3-amine

• ChemBase编号: 848491
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: N1(C(=O)C2CCCC2)C[C@@H]([C@H](C1)N)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)C1CCCC1
• InChI: InChI=1S/C17H24N2O2/c1-21-14-8-4-7-13(9-14)15-10-19(11-16(15)18)17(20)12-5-2-3-6-12/h4,7-9,12,15-16H,2-3,5-6,10-11,18H2,1H3/t15-,16+/m1/s1
• InChIKey: ILAWNOVWSJOLQZ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-cyclopentanecarbonyl-4-(3-methoxyphenyl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-cyclopentanecarbonyl-4-(3-methoxyphenyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-1-(cyclopentylcarbonyl)-4-(3-methoxyphenyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2034023
• LogD (pH = 7.4): 0.13226107
• Log P: 1.6926717
• 摩尔折射率: 82.3515 cm^3
• 极化性: 32.53594 Å^3
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.15
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 3