[(3-{[(2S,5R)-5-(morpholin-4-ylmethyl)oxolan-2-yl]methyl}phenyl)methyl](prop-2-en-1-yl)amine

• ChemBase编号: 412787
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: O1[C@@H](CN2CCOCC2)CC[C@H]1Cc1cc(CNCC=C)ccc1
• Canonical SMILES: C=CCNCc1cccc(c1)C[C@@H]1CC[C@@H](O1)CN1CCOCC1
• InChI: InChI=1S/C20H30N2O2/c1-2-8-21-15-18-5-3-4-17(13-18)14-19-6-7-20(24-19)16-22-9-11-23-12-10-22/h2-5,13,19-21H,1,6-12,14-16H2/t19-,20+/m0/s1
• InChIKey: FRZDGTVPZAAEDV-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: [(3-{[(2S,5R)-5-(morpholin-4-ylmethyl)oxolan-2-yl]methyl}phenyl)methyl](prop-2-en-1-yl)amine
• IUPAC传统名: [(3-{[(2S,5R)-5-(morpholin-4-ylmethyl)oxolan-2-yl]methyl}phenyl)methyl](prop-2-en-1-yl)amine
• 别名: N-(3-{[(2S*,5R*)-5-(morpholin-4-ylmethyl)tetrahydrofuran-2-yl]methyl}benzyl)prop-2-en-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8619604
• LogD (pH = 7.4): 0.9056379
• Log P: 2.752758
• 摩尔折射率: 98.7658 cm^3
• 极化性: 38.781563 Å^3
• 极化表面积: 33.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.1
• 极化表面积: 33.73 Å^2
• 可自由旋转的化学键: 8