6-[(2,4-dimethoxy-3-methylphenyl)methyl]-1-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-6-azaspiro[2.5]octane

• ChemBase编号: 313312
• 分子式: C28H38N4O3
• 平均质量: 478.62632
• 单一同位素质量: 478.2943911
• SMILES: C1(C2(C1)CCN(Cc1c(c(c(cc1)OC)C)OC)CC2)C(=O)N1CCN(Cc2ncccc2)CC1
• Canonical SMILES: COc1c(ccc(c1C)OC)CN1CCC2(CC1)CC2C(=O)N1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C28H38N4O3/c1-21-25(34-2)8-7-22(26(21)35-3)19-30-12-9-28(10-13-30)18-24(28)27(33)32-16-14-31(15-17-32)20-23-6-4-5-11-29-23/h4-8,11,24H,9-10,12-20H2,1-3H3
• InChIKey: BJXSNMYLTVLAQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2,4-dimethoxy-3-methylphenyl)methyl]-1-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-6-azaspiro[2.5]octane
• IUPAC传统名: 6-[(2,4-dimethoxy-3-methylphenyl)methyl]-1-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-6-azaspiro[2.5]octane
• 别名: 6-(2,4-dimethoxy-3-methylbenzyl)-1-{[4-(2-pyridinylmethyl)-1-piperazinyl]carbonyl}-6-azaspiro[2.5]octane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.58691436
• LogD (pH = 7.4): 1.5376977
• Log P: 2.384974
• 摩尔折射率: 137.7709 cm^3
• 极化性: 53.677788 Å^3
• 极化表面积: 58.14 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: 6
• 质子供体: 0
• Log P: 2.64
• LOG S: -1.55
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 5