6-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 840579
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: C12(C(C1)C(=O)NCCc1ncccc1)CCN(CC(Cc1cc3c(OCO3)cc1)C)CC2
• Canonical SMILES: CC(Cc1ccc2c(c1)OCO2)CN1CCC2(CC1)CC2C(=O)NCCc1ccccn1
• InChI: InChI=1S/C26H33N3O3/c1-19(14-20-5-6-23-24(15-20)32-18-31-23)17-29-12-8-26(9-13-29)16-22(26)25(30)28-11-7-21-4-2-3-10-27-21/h2-6,10,15,19,22H,7-9,11-14,16-18H2,1H3,(H,28,30)
• InChIKey: VEQKANZWEMTNNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-N-[2-(2-pyridinyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.738875
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3596384
• LogD (pH = 7.4): 0.95304316
• Log P: 3.0745485
• 摩尔折射率: 123.1504 cm^3
• 极化性: 48.46781 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.98
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 8