1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one

• ChemBase编号: 641354
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)C[C@@H]([C@H](C1)N)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)CN(Cc1ccncc1)C
• InChI: InChI=1S/C20H26N4O2/c1-23(11-15-6-8-22-9-7-15)14-20(25)24-12-18(19(21)13-24)16-4-3-5-17(10-16)26-2/h3-10,18-19H,11-14,21H2,1-2H3/t18-,19+/m1/s1
• InChIKey: NXOMQLBNUZAVNN-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
• 别名: (3R*,4S*)-4-(3-methoxyphenyl)-1-{[methyl(pyridin-4-ylmethyl)amino]acetyl}pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8453774
• LogD (pH = 7.4): -1.2472824
• Log P: 0.4220373
• 摩尔折射率: 101.635 cm^3
• 极化性: 39.80232 Å^3
• 极化表面积: 71.69 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: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -1.54
• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 6