2-cyclopropyl-8-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 692799
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)C3CC3)CCC2)cc(oc1C)C(C)C
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCCN(C2)C(=O)c1cc(oc1C)C(C)C
• InChI: InChI=1S/C21H30N2O3/c1-14(2)18-11-17(15(3)26-18)20(25)22-10-4-8-21(12-22)9-7-19(24)23(13-21)16-5-6-16/h11,14,16H,4-10,12-13H2,1-3H3
• InChIKey: PUZKQPNAVMXOEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-(5-isopropyl-2-methylfuran-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-(5-isopropyl-2-methyl-3-furoyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2041166
• LogD (pH = 7.4): 2.204117
• Log P: 2.204117
• 摩尔折射率: 100.9575 cm^3
• 极化性: 38.380085 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: 2.73
• LOG S: -4.14
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3