2-[2-(dimethylamino)ethyl]-9-[(5-hydroxy-2-methoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 723678
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(ccc(c1)O)OC)CC2)CCN(C)C
• Canonical SMILES: COc1ccc(cc1CN1CCC2(CC1)CCC(=O)N(C2)CCN(C)C)O
• InChI: InChI=1S/C21H33N3O3/c1-22(2)12-13-24-16-21(7-6-20(24)26)8-10-23(11-9-21)15-17-14-18(25)4-5-19(17)27-3/h4-5,14,25H,6-13,15-16H2,1-3H3
• InChIKey: COTDGPUVLQJPIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-9-[(5-hydroxy-2-methoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-9-[(5-hydroxy-2-methoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-9-(5-hydroxy-2-methoxybenzyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.858789
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9733596
• LogD (pH = 7.4): -0.45475233
• Log P: 1.1420274
• 摩尔折射率: 108.226 cm^3
• 极化性: 42.031124 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.38
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6