1-[2-methoxy-5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)phenoxy]-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase编号: 507979
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: N1(Cc2c(CC1)cccc2)Cc1cc(OCC(CN2CCCC2)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCC1)O)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H32N2O3/c1-28-23-9-8-19(15-26-13-10-20-6-2-3-7-21(20)16-26)14-24(23)29-18-22(27)17-25-11-4-5-12-25/h2-3,6-9,14,22,27H,4-5,10-13,15-18H2,1H3
• InChIKey: WKYUTFKGCFDQNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)phenoxy]-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC传统名: 1-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methoxyphenoxy]-3-(pyrrolidin-1-yl)propan-2-ol
• 别名: 1-[5-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol

理论计算性质

JChem

• Acid pKa: 14.078949
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.231334
• LogD (pH = 7.4): 1.1609998
• Log P: 3.1577687
• 摩尔折射率: 116.9719 cm^3
• 极化性: 45.513252 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 3.63
• LOG S: -4.18
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8