8-(4-chloro-1-methyl-1H-indole-2-carbonyl)-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 826250
• 分子式: C19H22ClN3O3
• 平均质量: 375.84928
• 单一同位素质量: 375.13496926
• SMILES: c1(n(c2c(c1)c(Cl)ccc2)C)C(=O)N1CCC2(OC(=O)N(C2)CC)CC1
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)c1cc2c(n1C)cccc2Cl
• InChI: InChI=1S/C19H22ClN3O3/c1-3-22-12-19(26-18(22)25)7-9-23(10-8-19)17(24)16-11-13-14(20)5-4-6-15(13)21(16)2/h4-6,11H,3,7-10,12H2,1-2H3
• InChIKey: KMKWPTOEXCOFIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-chloro-1-methyl-1H-indole-2-carbonyl)-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(4-chloro-1-methylindole-2-carbonyl)-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(4-chloro-1-methyl-1H-indol-2-yl)carbonyl]-3-ethyl-1-oxa-3,8-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): 2.0997653
• LogD (pH = 7.4): 2.0997655
• Log P: 2.0997655
• 摩尔折射率: 99.6104 cm^3
• 极化性: 39.04285 Å^3
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.44
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 2