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

• ChemBase编号: 316159
• 分子式: C26H40N2O3
• 平均质量: 428.6074
• 单一同位素质量: 428.30389315
• SMILES: C12C(C3CC(C1)CC(C2)C3)CNCc1cc(OCC(CN2CCCC2)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCC1)O)CNCC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C26H40N2O3/c1-30-25-5-4-18(13-26(25)31-17-23(29)16-28-6-2-3-7-28)14-27-15-24-21-9-19-8-20(11-21)12-22(24)10-19/h4-5,13,19-24,27,29H,2-3,6-12,14-17H2,1H3
• InChIKey: YETQDFWLWNDBCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078981
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9811132
• LogD (pH = 7.4): -0.57834494
• Log P: 3.345267
• 摩尔折射率: 124.09 cm^3
• 极化性: 49.27089 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: 4.36
• LOG S: -3.58
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 9