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

• ChemBase编号: 657084
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: CN(CC(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C)Cc1ccncc1
• InChI: InChI=1S/C22H30N4O/c1-17-5-7-19(8-6-17)20-14-26(15-21(20)24(2)3)22(27)16-25(4)13-18-9-11-23-12-10-18/h5-12,20-21H,13-16H2,1-4H3/t20-,21+/m0/s1
• InChIKey: WMNPFZLTKNTFPH-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3728383
• LogD (pH = 7.4): 0.6328253
• Log P: 1.9087583
• 摩尔折射率: 110.2823 cm^3
• 极化性: 42.75104 Å^3
• 极化表面积: 39.68 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: 0
• Log P: 2.17
• LOG S: -2.42
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6