N-[(8-{[4-(dimethylamino)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]pyridine-2-carboxamide

• ChemBase编号: 678667
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: C(=O)(NCC1OC2(CCN(Cc3ccc(N(C)C)cc3)CC2)CC1)c1ncccc1
• Canonical SMILES: O=C(c1ccccn1)NCC1CCC2(O1)CCN(CC2)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C24H32N4O2/c1-27(2)20-8-6-19(7-9-20)18-28-15-12-24(13-16-28)11-10-21(30-24)17-26-23(29)22-5-3-4-14-25-22/h3-9,14,21H,10-13,15-18H2,1-2H3,(H,26,29)
• InChIKey: GTZMJHHPGRMHQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-{[4-(dimethylamino)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]pyridine-2-carboxamide
• IUPAC传统名: N-[(8-{[4-(dimethylamino)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]pyridine-2-carboxamide
• 别名: N-({8-[4-(dimethylamino)benzyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.548864
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.61892647
• LogD (pH = 7.4): 1.1776484
• Log P: 2.4174209
• 摩尔折射率: 120.1408 cm^3
• 极化性: 45.859543 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.07
• LOG S: -5.53
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5