1-(2-{[(isoquinolin-5-ylmethyl)(methyl)amino]methyl}-5-methoxyphenoxy)-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase编号: 450845
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: c1(c(cc(cc1)OC)OCC(CN1CCCC1)O)CN(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCCC1)O)CN(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C26H33N3O3/c1-28(16-21-7-5-6-20-15-27-11-10-25(20)21)17-22-8-9-24(31-2)14-26(22)32-19-23(30)18-29-12-3-4-13-29/h5-11,14-15,23,30H,3-4,12-13,16-19H2,1-2H3
• InChIKey: YTSUGSOWMFJROD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(isoquinolin-5-ylmethyl)(methyl)amino]methyl}-5-methoxyphenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC传统名: 1-(2-{[(isoquinolin-5-ylmethyl)(methyl)amino]methyl}-5-methoxyphenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
• 别名: 1-(2-{[(5-isoquinolinylmethyl)(methyl)amino]methyl}-5-methoxyphenoxy)-3-(1-pyrrolidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079117
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9751503
• LogD (pH = 7.4): 0.5134089
• Log P: 2.8896844
• 摩尔折射率: 127.9556 cm^3
• 极化性: 51.113132 Å^3
• 极化表面积: 58.06 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: 6
• 质子供体: 1
• Log P: 3.35
• LOG S: -2.1
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 9