2-[2-(dimethylamino)ethyl]-9-[(3-hydroxy-4-methoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 492178
• 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(Cc1cc(c(cc1)OC)O)CC2)CCN(C)C
• Canonical SMILES: COc1ccc(cc1O)CN1CCC2(CC1)CCC(=O)N(C2)CCN(C)C
• InChI: InChI=1S/C21H33N3O3/c1-22(2)12-13-24-16-21(7-6-20(24)26)8-10-23(11-9-21)15-17-4-5-19(27-3)18(25)14-17/h4-5,14,25H,6-13,15-16H2,1-3H3
• InChIKey: VNABRTLVYTZTPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-9-[(3-hydroxy-4-methoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-9-[(3-hydroxy-4-methoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-9-(3-hydroxy-4-methoxybenzyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.882382
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.1266203
• LogD (pH = 7.4): -0.5989835
• Log P: 1.1240051
• 摩尔折射率: 108.226 cm^3
• 极化性: 42.033318 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: 1.07
• LOG S: -2.85
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6