2-methoxy-5-[(1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-6-azaspiro[2.5]octan-6-yl)methyl]phenol

• ChemBase编号: 424053
• 分子式: C29H37N3O3
• 平均质量: 475.62238
• 单一同位素质量: 475.28349206
• SMILES: C1(C2(C1)CCN(Cc1cc(c(cc1)OC)O)CC2)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: COc1ccc(cc1O)CN1CCC2(CC1)CC2C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C29H37N3O3/c1-35-27-10-9-24(20-26(27)33)22-31-14-11-29(12-15-31)21-25(29)28(34)32-18-16-30(17-19-32)13-5-8-23-6-3-2-4-7-23/h2-10,20,25,33H,11-19,21-22H2,1H3/b8-5+
• InChIKey: BFRWMXGHAYQCLC-VMPITWQZSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-[(1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-6-azaspiro[2.5]octan-6-yl)methyl]phenol
• IUPAC传统名: 2-methoxy-5-[(1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-6-azaspiro[2.5]octan-6-yl)methyl]phenol
• 别名: 2-methoxy-5-{[1-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}carbonyl)-6-azaspiro[2.5]oct-6-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.859895
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.013297076
• LogD (pH = 7.4): 2.7593381
• Log P: 3.3747087
• 摩尔折射率: 141.2451 cm^3
• 极化性: 54.42592 Å^3
• 极化表面积: 56.25 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: 3.34
• LOG S: -3.21
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6