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

• ChemBase编号: 437034
• 分子式: C29H37N3O3
• 平均质量: 475.62238
• 单一同位素质量: 475.28349206
• SMILES: C1(C2(C1)CCN(Cc1c(O)cccc1OC)CC2)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: COc1cccc(c1CN1CCC2(CC1)CC2C(=O)N1CCN(CC1)C/C=C/c1ccccc1)O
• InChI: InChI=1S/C29H37N3O3/c1-35-27-11-5-10-26(33)24(27)22-31-15-12-29(13-16-31)21-25(29)28(34)32-19-17-30(18-20-32)14-6-9-23-7-3-2-4-8-23/h2-11,25,33H,12-22H2,1H3/b9-6+
• InChIKey: FVERRYWMKMSHND-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-2-[(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: 3-methoxy-2-[(1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-6-azaspiro[2.5]octan-6-yl)methyl]phenol
• 别名: 3-methoxy-2-{[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: 8.203785
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6511253
• LogD (pH = 7.4): 1.9718747
• Log P: 2.6775155
• 摩尔折射率: 141.2451 cm^3
• 极化性: 54.42487 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: 3.59
• LOG S: -3.18
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6