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

• ChemBase编号: 727619
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: C1(=O)N(CC(c2ccccc2)C)CC2(O1)CCN(C(=O)CCn1c(ncc1)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)OC(=O)N(C2)CC(c1ccccc1)C)CCn1ccnc1C
• InChI: InChI=1S/C23H30N4O3/c1-18(20-6-4-3-5-7-20)16-27-17-23(30-22(27)29)9-13-26(14-10-23)21(28)8-12-25-15-11-24-19(25)2/h3-7,11,15,18H,8-10,12-14,16-17H2,1-2H3
• InChIKey: SHPPTWRETCVUAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[3-(2-methylimidazol-1-yl)propanoyl]-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-3-(2-phenylpropyl)-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): 0.54779464
• LogD (pH = 7.4): 1.3165504
• Log P: 1.5602647
• 摩尔折射率: 113.8555 cm^3
• 极化性: 44.101467 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.47
• LOG S: -4.3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6