1-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}-2-(pyridin-4-yl)ethan-1-one

• ChemBase编号: 418961
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: C12(N(CC(C1)c1ccccc1)C)CCN(C(=O)Cc1ccncc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)CC(CN2C)c1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C22H27N3O/c1-24-17-20(19-5-3-2-4-6-19)16-22(24)9-13-25(14-10-22)21(26)15-18-7-11-23-12-8-18/h2-8,11-12,20H,9-10,13-17H2,1H3
• InChIKey: PCYGQTPXNXHUCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}-2-(pyridin-4-yl)ethan-1-one
• IUPAC传统名: 1-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}-2-(pyridin-4-yl)ethanone
• 别名: 1-methyl-3-phenyl-8-(4-pyridinylacetyl)-1,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.656219
• LogD (pH = 7.4): -0.4453644
• Log P: 1.8888803
• 摩尔折射率: 104.2726 cm^3
• 极化性: 40.49378 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.34
• LOG S: -2.45
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3