3-[1-(1H-imidazol-1-ylmethyl)cyclopropanecarbonyl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 781018
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: C1(C(=O)N2CCC3(CCN(C(=O)CC3)C)CC2)(CC1)Cn1cncc1
• Canonical SMILES: CN1CCC2(CCC1=O)CCN(CC2)C(=O)C1(CC1)Cn1ccnc1
• InChI: InChI=1S/C19H28N4O2/c1-21-10-6-18(3-2-16(21)24)7-11-23(12-8-18)17(25)19(4-5-19)14-22-13-9-20-15-22/h9,13,15H,2-8,10-12,14H2,1H3
• InChIKey: AIWHKCIFIKDSLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1H-imidazol-1-ylmethyl)cyclopropanecarbonyl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 3-[1-(imidazol-1-ylmethyl)cyclopropanecarbonyl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 3-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]carbonyl}-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.2896115
• LogD (pH = 7.4): 0.17469531
• Log P: 0.24233665
• 摩尔折射率: 95.4995 cm^3
• 极化性: 36.85345 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: 0.04
• LOG S: -3.06
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3