(3R,4S)-4-[ethyl({[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl})amino]oxolan-3-ol

• ChemBase编号: 529103
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: c1(CN2CCCC2)c(ccc(c1)CN([C@@H]1[C@@H](O)COC1)CC)OC
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)Cc1ccc(c(c1)CN1CCCC1)OC
• InChI: InChI=1S/C19H30N2O3/c1-3-21(17-13-24-14-18(17)22)11-15-6-7-19(23-2)16(10-15)12-20-8-4-5-9-20/h6-7,10,17-18,22H,3-5,8-9,11-14H2,1-2H3/t17-,18-/m0/s1
• InChIKey: IBAPVDJDQXBDAW-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-[ethyl({[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl})amino]oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-[ethyl({[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl})amino]oxolan-3-ol
• 别名: (3R*,4S*)-4-{ethyl[4-methoxy-3-(pyrrolidin-1-ylmethyl)benzyl]amino}tetrahydrofuran-3-ol

理论计算性质

JChem

• Acid pKa: 13.743908
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5791094
• LogD (pH = 7.4): -0.16245282
• Log P: 1.6719052
• 摩尔折射率: 96.6034 cm^3
• 极化性: 37.84315 Å^3
• 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -2.0
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7