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

• ChemBase编号: 745445
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)c2cnc(N(C)C)cc2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1ccc(nc1)N(C)C)CC1CC1
• InChI: InChI=1S/C20H28N4O2/c1-22(2)17-7-6-16(12-21-17)18(25)24-11-9-20(14-24)8-3-10-23(19(20)26)13-15-4-5-15/h6-7,12,15H,3-5,8-11,13-14H2,1-2H3
• InChIKey: HPYWZRKWGXABON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[6-(dimethylamino)pyridine-3-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-[6-(dimethylamino)pyridine-3-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-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): 1.3880361
• LogD (pH = 7.4): 1.4871197
• Log P: 1.4885535
• 摩尔折射率: 102.0699 cm^3
• 极化性: 38.218624 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: 1.23
• LOG S: -2.85
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4