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

• ChemBase编号: 386845
• 分子式: C25H38N2O3
• 平均质量: 414.58082
• 单一同位素质量: 414.28824309
• SMILES: C(=O)(NCC1OC2(CCN(Cc3ccc(cc3)C(C)C)CC2)CC1)C1CCOCC1
• Canonical SMILES: O=C(C1CCOCC1)NCC1CCC2(O1)CCN(CC2)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C25H38N2O3/c1-19(2)21-5-3-20(4-6-21)18-27-13-11-25(12-14-27)10-7-23(30-25)17-26-24(28)22-8-15-29-16-9-22/h3-6,19,22-23H,7-18H2,1-2H3,(H,26,28)
• InChIKey: RUFUDJSQKBCXEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-{[4-(propan-2-yl)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]oxane-4-carboxamide
• IUPAC传统名: N-({8-[(4-isopropylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)oxane-4-carboxamide
• 别名: N-{[8-(4-isopropylbenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.654324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0089057945
• LogD (pH = 7.4): 1.719774
• Log P: 2.9530396
• 摩尔折射率: 120.5121 cm^3
• 极化性: 47.170242 Å^3
• 极化表面积: 50.8 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: 2.63
• LOG S: -4.96
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5