(2E)-4-methyl-1-{1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl}pent-2-en-1-one

• ChemBase编号: 348434
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: C1(C2(C1)CCN(C(=O)/C=C/C(C)C)CC2)C(=O)N1CCN(c2ncccc2)CC1
• Canonical SMILES: CC(/C=C/C(=O)N1CCC2(CC1)CC2C(=O)N1CCN(CC1)c1ccccn1)C
• InChI: InChI=1S/C23H32N4O2/c1-18(2)6-7-21(28)26-11-8-23(9-12-26)17-19(23)22(29)27-15-13-25(14-16-27)20-5-3-4-10-24-20/h3-7,10,18-19H,8-9,11-17H2,1-2H3/b7-6+
• InChIKey: CPHLPXMWPNNSFV-VOTSOKGWSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-4-methyl-1-{1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl}pent-2-en-1-one
• IUPAC传统名: (2E)-4-methyl-1-{1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl}pent-2-en-1-one
• 别名: 6-[(2E)-4-methyl-2-pentenoyl]-1-{[4-(2-pyridinyl)-1-piperazinyl]carbonyl}-6-azaspiro[2.5]octane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3764242
• LogD (pH = 7.4): 2.2015288
• Log P: 2.243465
• 摩尔折射率: 115.6543 cm^3
• 极化性: 43.70802 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: 1.35
• LOG S: -5.21
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3