(3S,4S)-1-[(6-methoxy-2H-chromen-3-yl)methyl]-4-(morpholin-4-yl)pyrrolidin-3-ol

• ChemBase编号: 632727
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: [C@H]1([C@H](CN(C1)CC1=Cc2c(OC1)ccc(c2)OC)O)N1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)C=C(CO2)CN1C[C@@H]([C@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C19H26N2O4/c1-23-16-2-3-19-15(9-16)8-14(13-25-19)10-20-11-17(18(22)12-20)21-4-6-24-7-5-21/h2-3,8-9,17-18,22H,4-7,10-13H2,1H3/t17-,18-/m0/s1
• InChIKey: NJAQOQQLSCTVHM-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(6-methoxy-2H-chromen-3-yl)methyl]-4-(morpholin-4-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(6-methoxy-2H-chromen-3-yl)methyl]-4-(morpholin-4-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[(6-methoxy-2H-chromen-3-yl)methyl]-4-(4-morpholinyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.184699
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7008883
• LogD (pH = 7.4): 0.065200135
• Log P: 0.7484342
• 摩尔折射率: 96.3984 cm^3
• 极化性: 37.6339 Å^3
• 极化表面积: 54.4 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: 6
• 质子供体: 1
• Log P: 1.42
• LOG S: -0.37
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 3