2-cyclopropyl-9-(2,2-dimethyloxane-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 530021
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C1CC(OCC1)(C)C)CC2)C1CC1
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)N1CCC2(CC1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C20H32N2O3/c1-19(2)13-15(6-12-25-19)18(24)21-10-8-20(9-11-21)7-5-17(23)22(14-20)16-3-4-16/h15-16H,3-14H2,1-2H3
• InChIKey: KYLPRMDOEPCXPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-(2,2-dimethyloxane-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-(2,2-dimethyloxane-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-9-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.88532656
• LogD (pH = 7.4): 0.8853291
• Log P: 0.8853292
• 摩尔折射率: 96.4403 cm^3
• 极化性: 37.772636 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.49
• LOG S: -3.01
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2