N-({8-[(9-ethyl-9H-carbazol-3-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-methylpropanamide

• ChemBase编号: 325946
• 分子式: C28H37N3O2
• 平均质量: 447.61228
• 单一同位素质量: 447.28857744
• SMILES: n1(c2c(c3c1cccc3)cc(CN1CCC3(OC(CNC(=O)C(C)C)CC3)CC1)cc2)CC
• Canonical SMILES: CCn1c2ccc(cc2c2c1cccc2)CN1CCC2(CC1)CCC(O2)CNC(=O)C(C)C
• InChI: InChI=1S/C28H37N3O2/c1-4-31-25-8-6-5-7-23(25)24-17-21(9-10-26(24)31)19-30-15-13-28(14-16-30)12-11-22(33-28)18-29-27(32)20(2)3/h5-10,17,20,22H,4,11-16,18-19H2,1-3H3,(H,29,32)
• InChIKey: UIIHVGRGDRDUNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(9-ethyl-9H-carbazol-3-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-methylpropanamide
• IUPAC传统名: N-({8-[(9-ethylcarbazol-3-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-methylpropanamide
• 别名: N-({8-[(9-ethyl-9H-carbazol-3-yl)methyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.739271
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3675963
• LogD (pH = 7.4): 3.1217015
• Log P: 4.2286706
• 摩尔折射率: 133.8315 cm^3
• 极化性: 54.46881 Å^3
• 极化表面积: 46.5 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: 4.78
• LOG S: -6.75
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 4