(3S,4S)-1-({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-4-(pyrrolidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 826806
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: [C@H]1([C@H](CN(C1)Cc1cc(OCC(=C)C)ccc1)O)N1CCCC1
• Canonical SMILES: CC(=C)COc1cccc(c1)CN1C[C@@H]([C@H](C1)O)N1CCCC1
• InChI: InChI=1S/C19H28N2O2/c1-15(2)14-23-17-7-5-6-16(10-17)11-20-12-18(19(22)13-20)21-8-3-4-9-21/h5-7,10,18-19,22H,1,3-4,8-9,11-14H2,2H3/t18-,19-/m0/s1
• InChIKey: IRYRROKRLKSFAE-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• 别名: (3'S*,4'S*)-1'-{3-[(2-methylprop-2-en-1-yl)oxy]benzyl}-1,3'-bipyrrolidin-4'-ol

理论计算性质

JChem

• Acid pKa: 14.185078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0089933
• LogD (pH = 7.4): 0.4605092
• Log P: 2.4139316
• 摩尔折射率: 93.7324 cm^3
• 极化性: 36.926525 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 3.37
• LOG S: -3.38
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6