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

• ChemBase编号: 438944
• 分子式: C27H31N3O2
• 平均质量: 429.55394
• 单一同位素质量: 429.24162725
• SMILES: n1c(C(=O)NCC2OC3(CCN(Cc4c(C)cccc4)CC3)CC2)cc2c(c1)cccc2
• Canonical SMILES: O=C(c1ncc2c(c1)cccc2)NCC1CCC2(O1)CCN(CC2)Cc1ccccc1C
• InChI: InChI=1S/C27H31N3O2/c1-20-6-2-3-9-23(20)19-30-14-12-27(13-15-30)11-10-24(32-27)18-29-26(31)25-16-21-7-4-5-8-22(21)17-28-25/h2-9,16-17,24H,10-15,18-19H2,1H3,(H,29,31)
• InChIKey: LIELTRLMPWURIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.786271
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.82581466
• LogD (pH = 7.4): 2.5462751
• Log P: 3.8122752
• 摩尔折射率: 127.2036 cm^3
• 极化性: 50.348473 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 3.08
• LOG S: -6.28
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5