(3S,4S)-1-{[3-chloro-5-methoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 482780
• 分子式: C19H27ClN2O3
• 平均质量: 366.88228
• 单一同位素质量: 366.17102041
• SMILES: [C@H]1([C@H](CN(C1)Cc1cc(c(c(c1)OC)OCC=C)Cl)O)N1CCCC1
• Canonical SMILES: C=CCOc1c(Cl)cc(cc1OC)CN1C[C@@H]([C@H](C1)O)N1CCCC1
• InChI: InChI=1S/C19H27ClN2O3/c1-3-8-25-19-15(20)9-14(10-18(19)24-2)11-21-12-16(17(23)13-21)22-6-4-5-7-22/h3,9-10,16-17,23H,1,4-8,11-13H2,2H3/t16-,17-/m0/s1
• InChIKey: JJUSMBXOMCKSMR-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[3-chloro-5-methoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{[3-chloro-5-methoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• 别名: (3'S*,4'S*)-1'-[4-(allyloxy)-3-chloro-5-methoxybenzyl]-1,3'-bipyrrolidin-4'-ol

理论计算性质

JChem

• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.185043
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7030057
• LogD (pH = 7.4): 0.75901216
• Log P: 2.6169438
• 摩尔折射率: 100.7184 cm^3
• 极化性: 39.484318 Å^3

Provided by Chembridge

• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 3.26
• LOG S: -3.65