7-(cyclopropylmethyl)-2-(2-methylfuran-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 629930
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: c1(C(=O)N2CC3(C(=O)N(CC4CC4)CCC3)CC2)c(occ1)C
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1ccoc1C)CC1CC1
• InChI: InChI=1S/C18H24N2O3/c1-13-15(5-10-23-13)16(21)20-9-7-18(12-20)6-2-8-19(17(18)22)11-14-3-4-14/h5,10,14H,2-4,6-9,11-12H2,1H3
• InChIKey: LZEUPWJVLYQRAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-(2-methylfuran-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(2-methylfuran-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-(2-methyl-3-furoyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.34353
• LogD (pH = 7.4): 1.3435314
• Log P: 1.3435314
• 摩尔折射率: 87.1478 cm^3
• 极化性: 32.949005 Å^3
• 极化表面积: 53.76 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: 3
• 质子供体: 0
• Log P: 1.26
• LOG S: -2.92
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3