3-ethyl-8-(5-methyl-2,3-dihydro-1H-indole-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 484948
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C1Nc3c(C1)cc(cc3)C)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)C1Cc2c(N1)ccc(c2)C
• InChI: InChI=1S/C19H25N3O3/c1-3-21-12-19(25-18(21)24)6-8-22(9-7-19)17(23)16-11-14-10-13(2)4-5-15(14)20-16/h4-5,10,16,20H,3,6-9,11-12H2,1-2H3
• InChIKey: ZXGWJWHCZKJMNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-(5-methyl-2,3-dihydro-1H-indole-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-(5-methyl-2,3-dihydro-1H-indole-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-ethyl-8-[(5-methyl-2,3-dihydro-1H-indol-2-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 15.745081
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.311649
• LogD (pH = 7.4): 1.3117253
• Log P: 1.3117263
• 摩尔折射率: 96.0632 cm^3
• 极化性: 36.271355 Å^3
• 极化表面积: 61.88 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: 1.84
• LOG S: -3.28
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2