8-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 420680
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C1(=O)NC2(CC1c1ccccc1)CCN(Cc1ncc(c(c1)O)OC)CC2
• Canonical SMILES: COc1cnc(cc1O)CN1CCC2(CC1)NC(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C21H25N3O3/c1-27-19-13-22-16(11-18(19)25)14-24-9-7-21(8-10-24)12-17(20(26)23-21)15-5-3-2-4-6-15/h2-6,11,13,17H,7-10,12,14H2,1H3,(H,22,25)(H,23,26)
• InChIKey: GXAOJEUGWMOPSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(4-hydroxy-5-methoxy-2-pyridinyl)methyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 10.409658
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.12003735
• LogD (pH = 7.4): 1.1209837
• Log P: 1.1747918
• 摩尔折射率: 102.6457 cm^3
• 极化性: 39.994186 Å^3
• 极化表面积: 74.69 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: 5
• 质子供体: 2
• Log P: -1.13
• LOG S: -2.22
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 4