3-methyl-7-[4-(piperidin-1-yl)benzoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 839358
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)c1ccc(N3CCCCC3)cc1)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)C(=O)c1ccc(cc1)N1CCCCC1
• InChI: InChI=1S/C19H25N3O3/c1-20-13-19(25-18(20)24)9-12-22(14-19)17(23)15-5-7-16(8-6-15)21-10-3-2-4-11-21/h5-8H,2-4,9-14H2,1H3
• InChIKey: NJRFHNONACGWMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[4-(piperidin-1-yl)benzoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-[4-(piperidin-1-yl)benzoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-(4-piperidin-1-ylbenzoyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7801774
• LogD (pH = 7.4): 1.7947351
• Log P: 1.7949239
• 摩尔折射率: 95.9015 cm^3
• 极化性: 36.134136 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.58
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2