8-[2-(dimethylamino)-2-(3-methylphenyl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 654332
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: C(=O)(N1CCC2(OC(=O)NC2)CC1)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: O=C1NCC2(O1)CCN(CC2)C(=O)C(c1cccc(c1)C)N(C)C
• InChI: InChI=1S/C18H25N3O3/c1-13-5-4-6-14(11-13)15(20(2)3)16(22)21-9-7-18(8-10-21)12-19-17(23)24-18/h4-6,11,15H,7-10,12H2,1-3H3,(H,19,23)
• InChIKey: UFXFDUINFRJXTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(dimethylamino)-2-(3-methylphenyl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[2-(dimethylamino)-2-(3-methylphenyl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(dimethylamino)(3-methylphenyl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 13.1416235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7324732
• LogD (pH = 7.4): 0.86024266
• Log P: 1.1599724
• 摩尔折射率: 91.4572 cm^3
• 极化性: 35.5334 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.15
• LOG S: -3.45
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3