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

• ChemBase编号: 539136
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1[nH]c3c(c1)cc(cc3)C)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1cc2c([nH]1)ccc(c2)C)C
• InChI: InChI=1S/C22H29N3O3/c1-4-5-16(3)25-14-22(28-21(25)27)8-10-24(11-9-22)20(26)19-13-17-12-15(2)6-7-18(17)23-19/h6-7,12-13,16,23H,4-5,8-11,14H2,1-3H3
• InChIKey: XNMFEBXHSUCLEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.590605
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.169132
• LogD (pH = 7.4): 3.1691296
• Log P: 3.1691322
• 摩尔折射率: 108.4939 cm^3
• 极化性: 42.67314 Å^3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.24
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 4