(3R,4S)-4-(3-methoxyphenyl)-1-(5-methyl-2-phenylfuran-3-carbonyl)pyrrolidin-3-amine

• ChemBase编号: 534114
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)N)c2cc(OC)ccc2)c(oc(c1)C)c1ccccc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)c1cc(oc1c1ccccc1)C
• InChI: InChI=1S/C23H24N2O3/c1-15-11-19(22(28-15)16-7-4-3-5-8-16)23(26)25-13-20(21(24)14-25)17-9-6-10-18(12-17)27-2/h3-12,20-21H,13-14,24H2,1-2H3/t20-,21+/m1/s1
• InChIKey: LVDPBGZJAWQEQR-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-(3-methoxyphenyl)-1-(5-methyl-2-phenylfuran-3-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-(3-methoxyphenyl)-1-(5-methyl-2-phenylfuran-3-carbonyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-(3-methoxyphenyl)-1-(5-methyl-2-phenyl-3-furoyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.11102941
• LogD (pH = 7.4): 1.2248776
• Log P: 2.784946
• 摩尔折射率: 109.0976 cm^3
• 极化性: 43.037453 Å^3
• 极化表面积: 68.7 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: 3.24
• LOG S: -4.71
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 4