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

• ChemBase编号: 451048
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)c2c(N3CCCC3)cccc2)C[C@@H]([C@H](C1)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)C(=O)c1ccccc1N1CCCC1
• InChI: InChI=1S/C22H27N3O2/c1-27-17-10-8-16(9-11-17)19-14-25(15-20(19)23)22(26)18-6-2-3-7-21(18)24-12-4-5-13-24/h2-3,6-11,19-20H,4-5,12-15,23H2,1H3/t19-,20+/m1/s1
• InChIKey: FCLMRAMZHPPXGY-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-(4-methoxyphenyl)-1-[2-(pyrrolidin-1-yl)benzoyl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-(4-methoxyphenyl)-1-[2-(pyrrolidin-1-yl)benzoyl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-(4-methoxyphenyl)-1-(2-pyrrolidin-1-ylbenzoyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5168575
• LogD (pH = 7.4): 0.7877545
• Log P: 2.391754
• 摩尔折射率: 108.3904 cm^3
• 极化性: 41.213543 Å^3
• 极化表面积: 58.8 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: 3
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.04
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 4