2-(cyclopropylmethyl)-8-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 468964
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: c1(n(ccn1)C(C)C)CN1CC2(CN(C(=O)CC2)CC2CC2)CCC1
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCCN(C2)Cc1nccn1C(C)C
• InChI: InChI=1S/C20H32N4O/c1-16(2)24-11-9-21-18(24)13-22-10-3-7-20(14-22)8-6-19(25)23(15-20)12-17-4-5-17/h9,11,16-17H,3-8,10,12-15H2,1-2H3
• InChIKey: FWVJENOPAMVBCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-[(1-isopropylimidazol-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-8-[(1-isopropyl-1H-imidazol-2-yl)methyl]-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): -0.08609146
• LogD (pH = 7.4): 1.4014105
• Log P: 1.6874261
• 摩尔折射率: 99.8967 cm^3
• 极化性: 38.91376 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.61
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5