8-{[2-(ethylamino)pyrimidin-5-yl]methyl}-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 453946
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1cnc(nc1)NCC)CC2)CCC(C)C
• Canonical SMILES: CCNc1ncc(cn1)CN1CCC2(CC1)OC(=O)N(C2)CCC(C)C
• InChI: InChI=1S/C19H31N5O2/c1-4-20-17-21-11-16(12-22-17)13-23-9-6-19(7-10-23)14-24(18(25)26-19)8-5-15(2)3/h11-12,15H,4-10,13-14H2,1-3H3,(H,20,21,22)
• InChIKey: TZRMRJHTAHNQRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(ethylamino)pyrimidin-5-yl]methyl}-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{[2-(ethylamino)pyrimidin-5-yl]methyl}-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-{[2-(ethylamino)pyrimidin-5-yl]methyl}-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 16.007002
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.27643058
• LogD (pH = 7.4): 1.369464
• Log P: 1.7356578
• 摩尔折射率: 103.8421 cm^3
• 极化性: 39.27693 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.47
• LOG S: -2.94
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7