(3R)-1-({3-ethoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)pyrrolidin-3-ol

• ChemBase编号: 626560
• 分子式: C18H27NO3
• 平均质量: 305.41188
• 单一同位素质量: 305.19909373
• SMILES: N1(Cc2cc(c(cc2)OCC=C(C)C)OCC)C[C@@H](CC1)O
• Canonical SMILES: CCOc1cc(ccc1OCC=C(C)C)CN1CC[C@H](C1)O
• InChI: InChI=1S/C18H27NO3/c1-4-21-18-11-15(12-19-9-7-16(20)13-19)5-6-17(18)22-10-8-14(2)3/h5-6,8,11,16,20H,4,7,9-10,12-13H2,1-3H3/t16-/m1/s1
• InChIKey: HEUBQSHJEUEOEI-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-({3-ethoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)pyrrolidin-3-ol
• IUPAC传统名: (3R)-1-({3-ethoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)pyrrolidin-3-ol
• 别名: (3R)-1-{3-ethoxy-4-[(3-methylbut-2-en-1-yl)oxy]benzyl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.846681
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.108406715
• LogD (pH = 7.4): 1.8725467
• Log P: 2.575454
• 摩尔折射率: 90.2528 cm^3
• 极化性: 34.953484 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -2.94
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 7