N-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-(1H-indol-3-yl)butanamide

• ChemBase编号: 832246
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: [nH]1cc(c2c1cccc2)CCCC(=O)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: O=C(NC1CCOC2(C1)CCOCC2)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H28N2O3/c24-20(7-3-4-16-15-22-19-6-2-1-5-18(16)19)23-17-8-11-26-21(14-17)9-12-25-13-10-21/h1-2,5-6,15,17,22H,3-4,7-14H2,(H,23,24)
• InChIKey: NBVCLBNBOISWIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-(1H-indol-3-yl)butanamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-(1H-indol-3-yl)butanamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-4-(1H-indol-3-yl)butanamide

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 1.8617676
• LogD (pH = 7.4): 1.8617678
• Log P: 1.8617678
• 摩尔折射率: 101.2136 cm^3
• 极化性: 40.606544 Å^3
• 极化表面积: 63.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.697228
• 质子受体: 3

Provided by Chembridge

• 质子供体: 2
• Log P: 2.01
• LOG S: -4.41
• 极化表面积: 63.35 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3