3-cyclohexyl-1-{1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl}propan-1-one

• ChemBase编号: 575728
• 分子式: C26H38N4O2
• 平均质量: 438.60552
• 单一同位素质量: 438.29947648
• SMILES: C1(C2(C1)CCN(C(=O)CCC1CCCCC1)CC2)C(=O)N1CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CC2C(=O)N1CCN(CC1)c1ccccn1)CCC1CCCCC1
• InChI: InChI=1S/C26H38N4O2/c31-24(10-9-21-6-2-1-3-7-21)29-14-11-26(12-15-29)20-22(26)25(32)30-18-16-28(17-19-30)23-8-4-5-13-27-23/h4-5,8,13,21-22H,1-3,6-7,9-12,14-20H2
• InChIKey: NIKQXZNBXXCYHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-1-{1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl}propan-1-one
• IUPAC传统名: 3-cyclohexyl-1-{1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl}propan-1-one
• 别名: 6-(3-cyclohexylpropanoyl)-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): 2.2485816
• LogD (pH = 7.4): 3.0736854
• Log P: 3.1156216
• 摩尔折射率: 126.5618 cm^3
• 极化性: 48.745182 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.73
• LOG S: -5.18
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5