7-[(2,3-dimethyl-1H-indol-7-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 636062
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: [nH]1c2c(c(c1C)C)cccc2CN1CC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: CN1CC2(OC1=O)CCCN(C2)Cc1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C19H25N3O2/c1-13-14(2)20-17-15(6-4-7-16(13)17)10-22-9-5-8-19(12-22)11-21(3)18(23)24-19/h4,6-7,20H,5,8-12H2,1-3H3
• InChIKey: IHQLRBCPIIEWHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.26954
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.5946406
• LogD (pH = 7.4): 2.3094296
• Log P: 2.8090255
• 摩尔折射率: 94.9238 cm^3
• 极化性: 37.603825 Å^3
• 极化表面积: 48.57 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: 1
• Log P: 2.73
• LOG S: -2.91
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 2