5-chloro-3-methyl-N-{[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-1H-indole-2-carboxamide

• ChemBase编号: 442743
• 分子式: C24H32ClN3O3
• 平均质量: 445.98218
• 单一同位素质量: 445.21321958
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)NCC1OC2(CCN(C(=O)CC(C)C)CC2)CC1
• Canonical SMILES: CC(CC(=O)N1CCC2(CC1)CCC(O2)CNC(=O)c1[nH]c2c(c1C)cc(cc2)Cl)C
• InChI: InChI=1S/C24H32ClN3O3/c1-15(2)12-21(29)28-10-8-24(9-11-28)7-6-18(31-24)14-26-23(30)22-16(3)19-13-17(25)4-5-20(19)27-22/h4-5,13,15,18,27H,6-12,14H2,1-3H3,(H,26,30)
• InChIKey: SFAXPINJDMADEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-methyl-N-{[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-1H-indole-2-carboxamide
• IUPAC传统名: 5-chloro-3-methyl-N-{[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-1H-indole-2-carboxamide
• 别名: 5-chloro-3-methyl-N-{[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-1H-indole-2-carboxamide

理论计算性质

JChem

• 摩尔折射率: 122.4862 cm^3
• 极化性: 48.226604 Å^3
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.440115
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2119727
• LogD (pH = 7.4): 3.2119727
• Log P: 3.2119732

Provided by Chembridge

• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 3.35
• LOG S: -7.36