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

• ChemBase编号: 478473
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: N1(C(=O)CCC2(C1)CCN(CCn1cncc1)CC2)C1CCCC1
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCN(CC2)CCn1cncc1
• InChI: InChI=1S/C19H30N4O/c24-18-5-6-19(15-23(18)17-3-1-2-4-17)7-10-21(11-8-19)13-14-22-12-9-20-16-22/h9,12,16-17H,1-8,10-11,13-15H2
• InChIKey: COELTJNFBOGJSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-9-[2-(1H-imidazol-1-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-9-[2-(imidazol-1-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-9-[2-(1H-imidazol-1-yl)ethyl]-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): -2.07541
• LogD (pH = 7.4): -0.29517227
• Log P: 1.3363416
• 摩尔折射率: 95.5039 cm^3
• 极化性: 37.07487 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.4
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4