(3R,4S)-1-(4-chloro-2-methoxybenzoyl)-4-(3-methoxyphenyl)pyrrolidin-3-amine

• ChemBase编号: 617550
• 分子式: C19H21ClN2O3
• 平均质量: 360.83464
• 单一同位素质量: 360.12407022
• SMILES: N1(C(=O)c2c(cc(cc2)Cl)OC)C[C@@H]([C@H](C1)N)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)c1ccc(cc1OC)Cl
• InChI: InChI=1S/C19H21ClN2O3/c1-24-14-5-3-4-12(8-14)16-10-22(11-17(16)21)19(23)15-7-6-13(20)9-18(15)25-2/h3-9,16-17H,10-11,21H2,1-2H3/t16-,17+/m1/s1
• InChIKey: VQEVMEDJHSOLKQ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(4-chloro-2-methoxybenzoyl)-4-(3-methoxyphenyl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-(4-chloro-2-methoxybenzoyl)-4-(3-methoxyphenyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-1-(4-chloro-2-methoxybenzoyl)-4-(3-methoxyphenyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5716893
• LogD (pH = 7.4): 0.76421773
• Log P: 2.324286
• 摩尔折射率: 97.6888 cm^3
• 极化性: 37.83514 Å^3
• 极化表面积: 64.79 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: 2.64
• LOG S: -4.09
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 4