9-[(5-hydroxy-2-methoxyphenyl)methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 503269
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(ccc(c1)O)OC)CC2)Cc1ccncc1
• Canonical SMILES: COc1ccc(cc1CN1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1)O
• InChI: InChI=1S/C23H29N3O3/c1-29-21-3-2-20(27)14-19(21)16-25-12-8-23(9-13-25)7-4-22(28)26(17-23)15-18-5-10-24-11-6-18/h2-3,5-6,10-11,14,27H,4,7-9,12-13,15-17H2,1H3
• InChIKey: DYGZLWSUKIMSEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(5-hydroxy-2-methoxyphenyl)methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(5-hydroxy-2-methoxyphenyl)methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(5-hydroxy-2-methoxybenzyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.84089
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7405829
• LogD (pH = 7.4): 1.130506
• Log P: 1.7406547
• 摩尔折射率: 112.6626 cm^3
• 极化性: 43.671818 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5
• 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: -1.23
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5