2-(methylamino)-N-{[8-(3-methylbut-2-en-1-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 350253
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c1(C(=O)NCC2OC3(CCN(CC=C(C)C)CC3)CC2)cnc(nc1)NC
• Canonical SMILES: CNc1ncc(cn1)C(=O)NCC1CCC2(O1)CCN(CC2)CC=C(C)C
• InChI: InChI=1S/C20H31N5O2/c1-15(2)5-9-25-10-7-20(8-11-25)6-4-17(27-20)14-22-18(26)16-12-23-19(21-3)24-13-16/h5,12-13,17H,4,6-11,14H2,1-3H3,(H,22,26)(H,21,23,24)
• InChIKey: GBRVFTHMASNDBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-N-{[8-(3-methylbut-2-en-1-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(methylamino)-N-{[8-(3-methylbut-2-en-1-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}pyrimidine-5-carboxamide
• 别名: 2-(methylamino)-N-{[8-(3-methylbut-2-en-1-yl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.696199
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.171463
• LogD (pH = 7.4): -0.5572903
• Log P: 1.0060259
• 摩尔折射率: 109.5508 cm^3
• 极化性: 40.664303 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.96
• LOG S: -4.45
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 6