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

• ChemBase编号: 451755
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)CN(Cc1ccncc1)C
• InChI: InChI=1S/C22H30N4O2/c1-24(2)21-15-26(14-20(21)18-5-7-19(28-4)8-6-18)22(27)16-25(3)13-17-9-11-23-12-10-17/h5-12,20-21H,13-16H2,1-4H3/t20-,21+/m0/s1
• InChIKey: APGZZZKHVPSZCU-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
• 别名: (3S*,4R*)-4-(4-methoxyphenyl)-N,N-dimethyl-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: 0
• LogD (pH = 5.5): -3.0114377
• LogD (pH = 7.4): 0.0016846608
• Log P: 1.2376657
• 摩尔折射率: 111.7043 cm^3
• 极化性: 43.4887 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.62
• LOG S: -2.07
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 7