7-(cyclopropylmethyl)-2-[(2-propylpyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 729711
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(Cc2cnc(nc2)CCC)CC1
• Canonical SMILES: CCCc1ncc(cn1)CN1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C20H30N4O/c1-2-4-18-21-11-17(12-22-18)13-23-10-8-20(15-23)7-3-9-24(19(20)25)14-16-5-6-16/h11-12,16H,2-10,13-15H2,1H3
• InChIKey: AYQCCMFBLSGTNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[(2-propylpyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-[(2-propylpyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[(2-propyl-5-pyrimidinyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7014481
• LogD (pH = 7.4): 1.0585722
• Log P: 2.3145685
• 摩尔折射率: 99.6722 cm^3
• 极化性: 38.471275 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 1.93
• LOG S: -2.75
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4