1-(5-methoxy-2-{[(1-phenylcyclopropyl)amino]methyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase编号: 761986
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: C1(CC1)(NCc1c(cc(cc1)OC)OCC(CN1CCCC1)O)c1ccccc1
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCCC1)O)CNC1(CC1)c1ccccc1
• InChI: InChI=1S/C24H32N2O3/c1-28-22-10-9-19(16-25-24(11-12-24)20-7-3-2-4-8-20)23(15-22)29-18-21(27)17-26-13-5-6-14-26/h2-4,7-10,15,21,25,27H,5-6,11-14,16-18H2,1H3
• InChIKey: YKCJQEFNCSHOBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methoxy-2-{[(1-phenylcyclopropyl)amino]methyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC传统名: 1-(5-methoxy-2-{[(1-phenylcyclopropyl)amino]methyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
• 别名: 1-(5-methoxy-2-{[(1-phenylcyclopropyl)amino]methyl}phenoxy)-3-(1-pyrrolidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079117
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6123412
• LogD (pH = 7.4): 0.75596625
• Log P: 3.1241655
• 摩尔折射率: 115.4684 cm^3
• 极化性: 45.59121 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.94
• LOG S: -2.83
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 9