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

• ChemBase编号: 662708
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)c1cc(CC3CCNCC3)ccc1)CC2)C
• Canonical SMILES: O=C1CC2(CN1C)CCN(CC2)C(=O)c1cccc(c1)CC1CCNCC1
• InChI: InChI=1S/C22H31N3O2/c1-24-16-22(15-20(24)26)7-11-25(12-8-22)21(27)19-4-2-3-18(14-19)13-17-5-9-23-10-6-17/h2-4,14,17,23H,5-13,15-16H2,1H3
• InChIKey: HQEQYNPOQZBXKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[3-(piperidin-4-ylmethyl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-methyl-8-[3-(piperidin-4-ylmethyl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-methyl-8-[3-(4-piperidinylmethyl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.97072
• LogD (pH = 7.4): -1.5138099
• Log P: 1.2608465
• 摩尔折射率: 107.5129 cm^3
• 极化性: 41.25306 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 1.11
• LOG S: -2.84
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3