methyl (2S,4R)-4-(dimethylamino)-1-[(8-methoxy-2H-chromen-3-yl)methyl]pyrrolidine-2-carboxylate

• ChemBase编号: 472559
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)OC)CC1=Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1CC1=Cc2c(OC1)c(OC)ccc2)N(C)C
• InChI: InChI=1S/C19H26N2O4/c1-20(2)15-9-16(19(22)24-4)21(11-15)10-13-8-14-6-5-7-17(23-3)18(14)25-12-13/h5-8,15-16H,9-12H2,1-4H3/t15-,16+/m1/s1
• InChIKey: BRXRIZOPJYNNIP-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(dimethylamino)-1-[(8-methoxy-2H-chromen-3-yl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(dimethylamino)-1-[(8-methoxy-2H-chromen-3-yl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-4-(dimethylamino)-1-[(8-methoxy-2H-chromen-3-yl)methyl]pyrrolidine-2-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5927328
• LogD (pH = 7.4): 0.08454762
• Log P: 1.493063
• 摩尔折射率: 96.8258 cm^3
• 极化性: 37.816437 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.4
• LOG S: -2.77
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6