2-[(dimethylamino)methyl]-4-({2-methyl-2,8-diazaspiro[4.5]decan-8-yl}methyl)phenol

• ChemBase编号: 669602
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: c1(c(ccc(c1)CN1CCC2(CN(CC2)C)CC1)O)CN(C)C
• Canonical SMILES: CN(Cc1cc(ccc1O)CN1CCC2(CC1)CCN(C2)C)C
• InChI: InChI=1S/C19H31N3O/c1-20(2)14-17-12-16(4-5-18(17)23)13-22-10-7-19(8-11-22)6-9-21(3)15-19/h4-5,12,23H,6-11,13-15H2,1-3H3
• InChIKey: SIIJTHGHGRKWSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethylamino)methyl]-4-({2-methyl-2,8-diazaspiro[4.5]decan-8-yl}methyl)phenol
• IUPAC传统名: 2-[(dimethylamino)methyl]-4-({2-methyl-2,8-diazaspiro[4.5]decan-8-yl}methyl)phenol
• 别名: 2-[(dimethylamino)methyl]-4-[(2-methyl-2,8-diazaspiro[4.5]dec-8-yl)methyl]phenol

理论计算性质

JChem

• Acid pKa: 8.441202
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -7.1885056
• LogD (pH = 7.4): -2.647521
• Log P: 0.5588593
• 摩尔折射率: 98.0599 cm^3
• 极化性: 38.014435 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -1.27
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 4