8-(2-butoxybenzoyl)-2-cyclopropyl-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 465317
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)c1c(OCCCC)cccc1)CCC2)C1CC1
• Canonical SMILES: CCCCOc1ccccc1C(=O)N1CCCC2(C1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C23H32N2O3/c1-2-3-15-28-20-8-5-4-7-19(20)22(27)24-14-6-12-23(16-24)13-11-21(26)25(17-23)18-9-10-18/h4-5,7-8,18H,2-3,6,9-17H2,1H3
• InChIKey: HGZJVPQQZALBQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-butoxybenzoyl)-2-cyclopropyl-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(2-butoxybenzoyl)-2-cyclopropyl-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(2-butoxybenzoyl)-2-cyclopropyl-2,8-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): 2.943481
• LogD (pH = 7.4): 2.9434812
• Log P: 2.9434814
• 摩尔折射率: 109.4859 cm^3
• 极化性: 42.326435 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.57
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6