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

• ChemBase编号: 414085
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)N1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C20H25N3O3/c1-15-13-16-5-2-3-6-17(16)23(15)11-7-18(24)22-10-4-8-20(9-12-22)14-21-19(25)26-20/h2-3,5-6,13H,4,7-12,14H2,1H3,(H,21,25)
• InChIKey: HPLCACSPAKRQSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.160932
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7695726
• LogD (pH = 7.4): 1.769572
• Log P: 1.7695727
• 摩尔折射率: 98.6049 cm^3
• 极化性: 39.19758 Å^3
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.41
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 3