7-(cyclobutylmethyl)-2-[6-(dimethylamino)pyridine-3-carbonyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 765356
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(C(=O)c2cnc(N(C)C)cc2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1ccc(nc1)N(C)C)CC1CCC1
• InChI: InChI=1S/C21H30N4O2/c1-23(2)18-8-7-17(13-22-18)19(26)25-12-10-21(15-25)9-4-11-24(20(21)27)14-16-5-3-6-16/h7-8,13,16H,3-6,9-12,14-15H2,1-2H3
• InChIKey: AYCKUYJAKVPECX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-[6-(dimethylamino)pyridine-3-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-[6-(dimethylamino)pyridine-3-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-{[6-(dimethylamino)pyridin-3-yl]carbonyl}-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): 1.8326048
• LogD (pH = 7.4): 1.9316883
• Log P: 1.9331222
• 摩尔折射率: 106.6709 cm^3
• 极化性: 40.056606 Å^3
• 极化表面积: 56.75 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: 1.79
• LOG S: -3.43
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4