(3S,4S)-1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-(morpholin-4-yl)pyrrolidin-3-ol

• ChemBase编号: 442319
• 分子式: C18H26N2O5
• 平均质量: 350.40944
• 单一同位素质量: 350.18417194
• SMILES: N1(C[C@@H]([C@H](C1)O)N1CCOCC1)Cc1c(cc2c(c1)OCCO2)OC
• Canonical SMILES: COc1cc2OCCOc2cc1CN1C[C@@H]([C@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C18H26N2O5/c1-22-16-9-18-17(24-6-7-25-18)8-13(16)10-19-11-14(15(21)12-19)20-2-4-23-5-3-20/h8-9,14-15,21H,2-7,10-12H2,1H3/t14-,15-/m0/s1
• InChIKey: QLJPAULWNAVEQA-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-(morpholin-4-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-(morpholin-4-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.184676
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.7888207
• LogD (pH = 7.4): -0.10172851
• Log P: 0.3281551
• 摩尔折射率: 92.7786 cm^3
• 极化性: 36.661377 Å^3
• 极化表面积: 63.63 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: 7
• 质子供体: 1
• Log P: -0.64
• LOG S: -0.2
• 极化表面积: 63.63 Å^2
• 可自由旋转的化学键: 4