1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-(2-methyl-1H-1,3-benzodiazol-5-yl)ethan-1-one

• ChemBase编号: 667678
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: N1(C(=O)Cc2cc3nc([nH]c3cc2)C)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)Cc1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C23H28N4O/c1-15-5-8-18(9-6-15)19-13-27(14-22(19)26(3)4)23(28)12-17-7-10-20-21(11-17)25-16(2)24-20/h5-11,19,22H,12-14H2,1-4H3,(H,24,25)/t19-,22+/m0/s1
• InChIKey: OIKVNDABBSMWGR-SIKLNZKXSA-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-(2-methyl-1H-1,3-benzodiazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-(2-methyl-1H-1,3-benzodiazol-5-yl)ethanone
• 别名: (3S*,4R*)-N,N-dimethyl-1-[(2-methyl-1H-benzimidazol-5-yl)acetyl]-4-(4-methylphenyl)pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 12.677159
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.91268355
• LogD (pH = 7.4): 1.5568045
• Log P: 2.7541218
• 摩尔折射率: 112.4707 cm^3
• 极化性: 44.541836 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.21
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4