(2E)-3-(2,5-difluorophenyl)-1-{1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl}prop-2-en-1-one

• ChemBase编号: 514370
• 分子式: C26H28F2N4O2
• 平均质量: 466.5229264
• 单一同位素质量: 466.2180326
• SMILES: C1(C2(C1)CCN(C(=O)/C=C/c1c(ccc(c1)F)F)CC2)C(=O)N1CCN(c2ncccc2)CC1
• Canonical SMILES: Fc1ccc(c(c1)/C=C/C(=O)N1CCC2(CC1)CC2C(=O)N1CCN(CC1)c1ccccn1)F
• InChI: InChI=1S/C26H28F2N4O2/c27-20-5-6-22(28)19(17-20)4-7-24(33)31-11-8-26(9-12-31)18-21(26)25(34)32-15-13-30(14-16-32)23-3-1-2-10-29-23/h1-7,10,17,21H,8-9,11-16,18H2/b7-4+
• InChIKey: VYOQRLWSJMPPCL-QPJJXVBHSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(2,5-difluorophenyl)-1-{1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl}prop-2-en-1-one
• IUPAC传统名: (2E)-3-(2,5-difluorophenyl)-1-{1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl}prop-2-en-1-one
• 别名: 6-[(2E)-3-(2,5-difluorophenyl)-2-propenoyl]-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): 2.146745
• LogD (pH = 7.4): 2.9718487
• Log P: 3.0137851
• 摩尔折射率: 127.0325 cm^3
• 极化性: 47.21661 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: 1.75
• LOG S: -6.21
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4