9-[(4-methoxypyridin-2-yl)methyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 439032
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(Cc1nccc(c1)OC)CC2)C
• Canonical SMILES: COc1ccnc(c1)CN1CCC2(CC1)CN(C)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C23H29N3O2/c1-25-17-23(15-21(22(25)27)18-6-4-3-5-7-18)9-12-26(13-10-23)16-19-14-20(28-2)8-11-24-19/h3-8,11,14,21H,9-10,12-13,15-17H2,1-2H3
• InChIKey: NJNFRESZPZQZEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(4-methoxypyridin-2-yl)methyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(4-methoxypyridin-2-yl)methyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(4-methoxy-2-pyridinyl)methyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.36309487
• LogD (pH = 7.4): 1.912505
• Log P: 2.1821043
• 摩尔折射率: 110.2164 cm^3
• 极化性: 43.073547 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 2.35
• LOG S: -3.97
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4