1-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(2-ethyl-1H-imidazol-1-yl)propan-1-one

• ChemBase编号: 574737
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1(C[C@@H]([C@H](C1)N)c1ccc(cc1)OC)C(=O)CCn1c(ncc1)CC
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)C(=O)CCn1ccnc1CC
• InChI: InChI=1S/C19H26N4O2/c1-3-18-21-9-11-22(18)10-8-19(24)23-12-16(17(20)13-23)14-4-6-15(25-2)7-5-14/h4-7,9,11,16-17H,3,8,10,12-13,20H2,1-2H3/t16-,17+/m1/s1
• InChIKey: ZTGXTGNMOLXEFT-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(2-ethyl-1H-imidazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(2-ethylimidazol-1-yl)propan-1-one
• 别名: (3R*,4S*)-1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-4-(4-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): -3.038049
• LogD (pH = 7.4): -0.9371478
• Log P: 0.86413234
• 摩尔折射率: 96.8677 cm^3
• 极化性: 37.7538 Å^3
• 极化表面积: 73.38 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: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.68
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 6