(3S,4R)-N,N-dimethyl-1-(2-methyl-1-benzofuran-5-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-amine

• ChemBase编号: 746455
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: N1(C(=O)c2cc3cc(oc3cc2)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)c1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C23H26N2O2/c1-15-5-7-17(8-6-15)20-13-25(14-21(20)24(3)4)23(26)18-9-10-22-19(12-18)11-16(2)27-22/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m0/s1
• InChIKey: NWVLSWXEJPBTLP-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.8133747
• LogD (pH = 7.4): 2.5567386
• Log P: 3.7233183
• 摩尔折射率: 109.0589 cm^3
• 极化性: 42.539562 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.21
• LOG S: -4.58
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 3