7-(cyclopropylmethyl)-2-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 570849
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(Cc2cnc(nc2)N(C)C)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1cnc(nc1)N(C)C)CC1CC1
• InChI: InChI=1S/C19H29N5O/c1-22(2)18-20-10-16(11-21-18)12-23-9-7-19(14-23)6-3-8-24(17(19)25)13-15-4-5-15/h10-11,15H,3-9,12-14H2,1-2H3
• InChIKey: OLWQRGALQBYJQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4866048
• LogD (pH = 7.4): 0.22999357
• Log P: 1.5104485
• 摩尔折射率: 100.1945 cm^3
• 极化性: 37.848385 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.09
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5