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

• ChemBase编号: 338047
• 分子式: C23H27N3O4
• 平均质量: 409.47818
• 单一同位素质量: 409.20015636
• SMILES: C(=O)(c1cnccc1)NCC1OC2(CCN(Cc3cc4c(OCO4)cc3)CC2)CC1
• Canonical SMILES: O=C(c1cccnc1)NCC1CCC2(O1)CCN(CC2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H27N3O4/c27-22(18-2-1-9-24-13-18)25-14-19-5-6-23(30-19)7-10-26(11-8-23)15-17-3-4-20-21(12-17)29-16-28-20/h1-4,9,12-13,19H,5-8,10-11,14-16H2,(H,25,27)
• InChIKey: KEQQRGXBKAIQOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.811794
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2674435
• LogD (pH = 7.4): 0.5002957
• Log P: 1.5467602
• 摩尔折射率: 111.8511 cm^3
• 极化性: 43.507446 Å^3
• 极化表面积: 72.92 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: 6
• 质子供体: 1
• Log P: 2.12
• LOG S: -4.1
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 5