2-(furan-2-ylmethyl)-9-{spiro[2.3]hexane-1-carbonyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 738857
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: C1(C2(C1)CCC2)C(=O)N1CCC2(CN(C(=O)CC2)Cc2occc2)CC1
• Canonical SMILES: O=C(C1CC21CCC2)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccco1
• InChI: InChI=1S/C21H28N2O3/c24-18-4-7-20(15-23(18)14-16-3-1-12-26-16)8-10-22(11-9-20)19(25)17-13-21(17)5-2-6-21/h1,3,12,17H,2,4-11,13-15H2
• InChIKey: UJTWCIJCOPEXCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-ylmethyl)-9-{spiro[2.3]hexane-1-carbonyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(furan-2-ylmethyl)-9-{spiro[2.3]hexane-1-carbonyl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-furylmethyl)-9-(spiro[2.3]hex-1-ylcarbonyl)-2,9-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): 1.4340308
• LogD (pH = 7.4): 1.4340321
• Log P: 1.4340321
• 摩尔折射率: 97.6466 cm^3
• 极化性: 38.014713 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: 2.05
• LOG S: -3.55
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3