8-[(2,3-dimethyl-1H-indol-7-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 630329
• 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)cccc2CN1CCC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: CN1CC2(OC1=O)CCN(CC2)Cc1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C19H25N3O2/c1-13-14(2)20-17-15(5-4-6-16(13)17)11-22-9-7-19(8-10-22)12-21(3)18(23)24-19/h4-6,20H,7-12H2,1-3H3
• InChIKey: MDELWLINNUZAIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,3-dimethyl-1H-indol-7-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(2,3-dimethyl-1H-indol-7-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(2,3-dimethyl-1H-indol-7-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 17.269558
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.82021785
• LogD (pH = 7.4): 0.79840726
• Log P: 2.3516226
• 摩尔折射率: 95.1446 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: 2.84
• LOG S: -3.0
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 2