1-methyl-3-phenyl-8-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 794020
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: C1(=O)N(C2(CC1c1ccccc1)CCN(CC2)Cc1ccncc1)C
• Canonical SMILES: O=C1C(CC2(N1C)CCN(CC2)Cc1ccncc1)c1ccccc1
• InChI: InChI=1S/C21H25N3O/c1-23-20(25)19(18-5-3-2-4-6-18)15-21(23)9-13-24(14-10-21)16-17-7-11-22-12-8-17/h2-8,11-12,19H,9-10,13-16H2,1H3
• InChIKey: CAAQEZURSJRKLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-phenyl-8-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 1-methyl-3-phenyl-8-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one
• 别名: 1-methyl-3-phenyl-8-(4-pyridinylmethyl)-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9540758
• LogD (pH = 7.4): 0.8190336
• Log P: 1.7782326
• 摩尔折射率: 99.6205 cm^3
• 极化性: 38.72548 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: 1.82
• LOG S: -1.9
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3