7-{[2-(benzylamino)pyrimidin-5-yl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 452207
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: C1(=O)N(CC2(O1)CN(Cc1cnc(nc1)NCc1ccccc1)CCC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C20H25N5O2/c1-24-14-20(27-19(24)26)8-5-9-25(15-20)13-17-11-22-18(23-12-17)21-10-16-6-3-2-4-7-16/h2-4,6-7,11-12H,5,8-10,13-15H2,1H3,(H,21,22,23)
• InChIKey: SACLWGLSIBPGLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[2-(benzylamino)pyrimidin-5-yl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-{[2-(benzylamino)pyrimidin-5-yl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-{[2-(benzylamino)-5-pyrimidinyl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• LogD (pH = 5.5): -0.2592083
• LogD (pH = 7.4): 1.4541551
• Log P: 1.9498078
• 摩尔折射率: 105.0631 cm^3
• 极化性: 39.656036 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.624554
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: 1.66
• LOG S: -2.29
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1