7-[(9-ethyl-9H-carbazol-3-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 587112
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: n1(c2c(c3c1cccc3)cc(CN1CC3(OC(=O)N(C3)C)CCC1)cc2)CC
• Canonical SMILES: CCn1c2ccc(cc2c2c1cccc2)CN1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C23H27N3O2/c1-3-26-20-8-5-4-7-18(20)19-13-17(9-10-21(19)26)14-25-12-6-11-23(16-25)15-24(2)22(27)28-23/h4-5,7-10,13H,3,6,11-12,14-16H2,1-2H3
• InChIKey: MYSQAGGPGNDOAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(9-ethyl-9H-carbazol-3-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-[(9-ethylcarbazol-3-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[(9-ethyl-9H-carbazol-3-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4210272
• LogD (pH = 7.4): 3.151203
• Log P: 3.6954048
• 摩尔折射率: 110.7059 cm^3
• 极化性: 45.23537 Å^3
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.19
• LOG S: -5.63
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 3