3-[3-(dimethylamino)propyl]-8-[(1-propyl-1H-imidazol-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 850335
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1n(ccn1)CCC)CC2)CCCN(C)C
• Canonical SMILES: CCCn1ccnc1CN1CCC2(CC1)OC(=O)N(C2)CCCN(C)C
• InChI: InChI=1S/C19H33N5O2/c1-4-9-23-14-8-20-17(23)15-22-12-6-19(7-13-22)16-24(18(25)26-19)11-5-10-21(2)3/h8,14H,4-7,9-13,15-16H2,1-3H3
• InChIKey: GSOUIFIUFLZGDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(dimethylamino)propyl]-8-[(1-propyl-1H-imidazol-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[3-(dimethylamino)propyl]-8-[(1-propylimidazol-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[3-(dimethylamino)propyl]-8-[(1-propyl-1H-imidazol-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.9744031
• LogD (pH = 7.4): -1.3376756
• Log P: 0.6761851
• 摩尔折射率: 103.2028 cm^3
• 极化性: 40.02537 Å^3
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.79
• LOG S: -2.37
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 8