N-{[8-(isoquinoline-3-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}cyclohexanecarboxamide

• ChemBase编号: 362159
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: C(=O)(N1CCC2(OC(CNC(=O)C3CCCCC3)CC2)CC1)c1ncc2c(c1)cccc2
• Canonical SMILES: O=C(C1CCCCC1)NCC1CCC2(O1)CCN(CC2)C(=O)c1ncc2c(c1)cccc2
• InChI: InChI=1S/C26H33N3O3/c30-24(19-6-2-1-3-7-19)28-18-22-10-11-26(32-22)12-14-29(15-13-26)25(31)23-16-20-8-4-5-9-21(20)17-27-23/h4-5,8-9,16-17,19,22H,1-3,6-7,10-15,18H2,(H,28,30)
• InChIKey: ZHFUSOBABPBAJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[8-(isoquinoline-3-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}cyclohexanecarboxamide
• IUPAC传统名: N-{[8-(isoquinoline-3-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}cyclohexanecarboxamide
• 别名: N-{[8-(3-isoquinolinylcarbonyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.395314
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9147568
• LogD (pH = 7.4): 2.914777
• Log P: 2.9147773
• 摩尔折射率: 123.0232 cm^3
• 极化性: 48.955963 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -6.79
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4