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

• ChemBase编号: 726775
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: C1(=O)N(CC2(O1)CCN(C(Cn1c(ncc1)C)C)CC2)CCc1ccccc1
• Canonical SMILES: O=C1OC2(CN1CCc1ccccc1)CCN(CC2)C(Cn1ccnc1C)C
• InChI: InChI=1S/C22H30N4O2/c1-18(16-25-15-11-23-19(25)2)24-13-9-22(10-14-24)17-26(21(27)28-22)12-8-20-6-4-3-5-7-20/h3-7,11,15,18H,8-10,12-14,16-17H2,1-2H3
• InChIKey: DSWUZADQTQMWMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[1-(2-methyl-1H-imidazol-1-yl)propan-2-yl]-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[1-(2-methylimidazol-1-yl)propan-2-yl]-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[1-methyl-2-(2-methyl-1H-imidazol-1-yl)ethyl]-3-(2-phenylethyl)-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): -1.4584532
• LogD (pH = 7.4): 0.75656754
• Log P: 2.2751057
• 摩尔折射率: 109.4222 cm^3
• 极化性: 42.487843 Å^3
• 极化表面积: 50.6 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: 3.06
• LOG S: -3.59
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6