8-(3,4,7-trimethyl-1H-indole-2-carbonyl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one

• ChemBase编号: 856494
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1CCC2(OC(=O)OC2)CC1
• Canonical SMILES: O=C1OCC2(O1)CCN(CC2)C(=O)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C19H22N2O4/c1-11-4-5-12(2)15-14(11)13(3)16(20-15)17(22)21-8-6-19(7-9-21)10-24-18(23)25-19/h4-5,20H,6-10H2,1-3H3
• InChIKey: YSSLBKZRTXWPQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3,4,7-trimethyl-1H-indole-2-carbonyl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(3,4,7-trimethyl-1H-indole-2-carbonyl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• 别名: 8-[(3,4,7-trimethyl-1H-indol-2-yl)carbonyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 14.201101
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9609854
• LogD (pH = 7.4): 2.9609854
• Log P: 2.9609854
• 摩尔折射率: 93.4374 cm^3
• 极化性: 36.557613 Å^3
• 极化表面积: 71.63 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: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.64
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 1