N-({8-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-methylpropanamide

• ChemBase编号: 506839
• 分子式: C24H36N2O4
• 平均质量: 416.55364
• 单一同位素质量: 416.26750764
• SMILES: C(=O)(NCC1OC2(CCN(CC(Cc3cc4c(OCO4)cc3)C)CC2)CC1)C(C)C
• Canonical SMILES: CC(Cc1ccc2c(c1)OCO2)CN1CCC2(CC1)CCC(O2)CNC(=O)C(C)C
• InChI: InChI=1S/C24H36N2O4/c1-17(2)23(27)25-14-20-6-7-24(30-20)8-10-26(11-9-24)15-18(3)12-19-4-5-21-22(13-19)29-16-28-21/h4-5,13,17-18,20H,6-12,14-16H2,1-3H3,(H,25,27)
• InChIKey: SVUBMDQQQXWQFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-methylpropanamide
• IUPAC传统名: N-({8-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-methylpropanamide
• 别名: N-({8-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.774378
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.17820086
• LogD (pH = 7.4): 0.92930216
• Log P: 3.251983
• 摩尔折射率: 116.3665 cm^3
• 极化性: 45.992477 Å^3
• 极化表面积: 60.03 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: 3.06
• LOG S: -4.26
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6