3-methyl-8-[4-(piperidin-1-ylmethyl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 759111
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1ccc(CN3CCCCC3)cc1)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)C(=O)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C21H29N3O3/c1-22-16-21(27-20(22)26)9-13-24(14-10-21)19(25)18-7-5-17(6-8-18)15-23-11-3-2-4-12-23/h5-8H,2-4,9-16H2,1H3
• InChIKey: JSCIWIZOYQZGHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-[4-(piperidin-1-ylmethyl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-[4-(piperidin-1-ylmethyl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-8-[4-(1-piperidinylmethyl)benzoyl]-1-oxa-3,8-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): -1.4838923
• LogD (pH = 7.4): 0.13449965
• Log P: 1.6882365
• 摩尔折射率: 104.881 cm^3
• 极化性: 40.185383 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 1.21
• LOG S: -2.94
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3