(3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)pyrrolidin-3-amine

• ChemBase编号: 447319
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)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)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C22H26N4O2/c1-14-23-19-10-7-16(11-20(19)24-14)22(27)26-12-18(21(13-26)25(2)3)15-5-8-17(28-4)9-6-15/h5-11,18,21H,12-13H2,1-4H3,(H,23,24)/t18-,21+/m0/s1
• InChIKey: MXRACKDACZNSNZ-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-4-(4-methoxyphenyl)-N,N-dimethyl-1-[(2-methyl-1H-benzimidazol-5-yl)carbonyl]pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 12.203163
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0561438
• LogD (pH = 7.4): 0.97109044
• Log P: 2.1028638
• 摩尔折射率: 109.8413 cm^3
• 极化性: 43.208557 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.91
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4