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

• ChemBase编号: 690864
• 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)c1cc(OC)ccc1)C(=O)CCCn1c(ncc1)C
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)CCCn1ccnc1C
• InChI: InChI=1S/C19H26N4O2/c1-14-21-8-10-22(14)9-4-7-19(24)23-12-17(18(20)13-23)15-5-3-6-16(11-15)25-2/h3,5-6,8,10-11,17-18H,4,7,9,12-13,20H2,1-2H3/t17-,18+/m1/s1
• InChIKey: QGSANMNRKICNKL-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
• 别名: (3R*,4S*)-4-(3-methoxyphenyl)-1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4567273
• LogD (pH = 7.4): -1.3532249
• Log P: 0.4522577
• 摩尔折射率: 96.9958 cm^3
• 极化性: 37.75429 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: 0.84
• LOG S: -2.41
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 6