8-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 368145
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N1(C(=O)CN2CCC3(OC(=O)N(C3)C)CCC2)c2c(CC1)cccc2
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)CC(=O)N1CCc2c1cccc2
• InChI: InChI=1S/C19H25N3O3/c1-20-14-19(25-18(20)24)8-4-10-21(12-9-19)13-17(23)22-11-7-15-5-2-3-6-16(15)22/h2-3,5-6H,4,7-14H2,1H3
• InChIKey: SOYJFHYMTNQVOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 17.544666
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.95408356
• LogD (pH = 7.4): 0.7260608
• Log P: 1.1490073
• 摩尔折射率: 94.6866 cm^3
• 极化性: 36.71365 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.71
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2