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

• ChemBase编号: 775266
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1n(ccn1)CCC)CCC2)CC1CC1
• Canonical SMILES: CCCn1ccnc1CN1CCCC2(C1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C20H32N4O/c1-2-10-23-12-9-21-18(23)14-22-11-3-7-20(15-22)8-6-19(25)24(16-20)13-17-4-5-17/h9,12,17H,2-8,10-11,13-16H2,1H3
• InChIKey: ZRCLOSXTBCEIHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-[(1-propyl-1H-imidazol-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-[(1-propylimidazol-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-8-[(1-propyl-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): 0.12401667
• LogD (pH = 7.4): 1.5539882
• Log P: 1.7933735
• 摩尔折射率: 100.0019 cm^3
• 极化性: 38.913967 Å^3
• 极化表面积: 41.37 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: 2.4
• LOG S: -3.76
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6