(3S,4R)-1-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 327147
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)c2cc3c(OCC3)cc2)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)CCO2
• InChI: InChI=1S/C22H26N2O3/c1-23(2)20-14-24(13-19(20)15-4-7-18(26-3)8-5-15)22(25)17-6-9-21-16(12-17)10-11-27-21/h4-9,12,19-20H,10-11,13-14H2,1-3H3/t19-,20+/m0/s1
• InChIKey: PXVSTVTXJZHLEB-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-(2,3-dihydro-1-benzofuran-5-ylcarbonyl)-4-(4-methoxyphenyl)-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.30168343
• LogD (pH = 7.4): 1.4491278
• Log P: 2.5757582
• 摩尔折射率: 106.2629 cm^3
• 极化性: 40.666885 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 2.28
• LOG S: -3.82
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4