2-cyclopentyl-9-[2-(1H-imidazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 580724
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C(n1cncc1)C)CC2)C1CCCC1
• Canonical SMILES: O=C(C(n1cncc1)C)N1CCC2(CC1)CCC(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C20H30N4O2/c1-16(23-13-10-21-15-23)19(26)22-11-8-20(9-12-22)7-6-18(25)24(14-20)17-4-2-3-5-17/h10,13,15-17H,2-9,11-12,14H2,1H3
• InChIKey: GITOGROVYFWCED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-9-[2-(1H-imidazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-9-[2-(imidazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-9-[2-(1H-imidazol-1-yl)propanoyl]-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): 0.48466775
• LogD (pH = 7.4): 0.94861466
• Log P: 1.0048541
• 摩尔折射率: 99.6789 cm^3
• 极化性: 38.690113 Å^3
• 极化表面积: 58.44 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: 1.48
• LOG S: -3.08
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3