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

• ChemBase编号: 640062
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(n(c2c(c1)cccc2C)C)C(=O)N1CCC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)C(=O)c1cc2c(n1C)c(C)ccc2
• InChI: InChI=1S/C19H23N3O3/c1-13-5-4-6-14-11-15(21(3)16(13)14)17(23)22-9-7-19(8-10-22)12-20(2)18(24)25-19/h4-6,11H,7-10,12H2,1-3H3
• InChIKey: VOSSXUJDZHVWFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1,7-dimethyl-1H-indole-2-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(1,7-dimethylindole-2-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(1,7-dimethyl-1H-indol-2-yl)carbonyl]-3-methyl-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): 1.6523341
• LogD (pH = 7.4): 1.6523342
• Log P: 1.6523342
• 摩尔折射率: 95.0982 cm^3
• 极化性: 37.070427 Å^3
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.62
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 1