2-(2-oxo-2-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}ethyl)-2-azaspiro[4.6]undecan-3-one

• ChemBase编号: 778582
• 分子式: C23H39N3O2
• 平均质量: 389.57466
• 单一同位素质量: 389.3042275
• SMILES: N1(C(=O)CC2(C1)CCCCCC2)CC(=O)N1CCC(C(N2CCCC2)C)CC1
• Canonical SMILES: CC(N1CCCC1)C1CCN(CC1)C(=O)CN1CC2(CC1=O)CCCCCC2
• InChI: InChI=1S/C23H39N3O2/c1-19(24-12-6-7-13-24)20-8-14-25(15-9-20)22(28)17-26-18-23(16-21(26)27)10-4-2-3-5-11-23/h19-20H,2-18H2,1H3
• InChIKey: SAFWEGHSHYMYQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxo-2-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}ethyl)-2-azaspiro[4.6]undecan-3-one
• IUPAC传统名: 2-(2-oxo-2-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}ethyl)-2-azaspiro[4.6]undecan-3-one
• 别名: 2-(2-oxo-2-{4-[1-(1-pyrrolidinyl)ethyl]-1-piperidinyl}ethyl)-2-azaspiro[4.6]undecan-3-one

理论计算性质

JChem

• Acid pKa: 19.47823
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3579422
• LogD (pH = 7.4): -0.82241255
• Log P: 2.1297615
• 摩尔折射率: 112.5552 cm^3
• 极化性: 44.117905 Å^3
• 极化表面积: 43.86 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: 3.4
• LOG S: -4.95
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4