3-(1H-indol-3-yl)-N-{1-oxa-8-azaspiro[4.5]decan-3-yl}propanamide

• ChemBase编号: 779967
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: [nH]1cc(c2c1cccc2)CCC(=O)NC1CC2(OC1)CCNCC2
• Canonical SMILES: O=C(NC1COC2(C1)CCNCC2)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H25N3O2/c23-18(6-5-14-12-21-17-4-2-1-3-16(14)17)22-15-11-19(24-13-15)7-9-20-10-8-19/h1-4,12,15,20-21H,5-11,13H2,(H,22,23)
• InChIKey: WQLLVODWXIRMDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-indol-3-yl)-N-{1-oxa-8-azaspiro[4.5]decan-3-yl}propanamide
• IUPAC传统名: 3-(1H-indol-3-yl)-N-{1-oxa-8-azaspiro[4.5]decan-3-yl}propanamide
• 别名: 3-(1H-indol-3-yl)-N-1-oxa-8-azaspiro[4.5]dec-3-ylpropanamide

理论计算性质

JChem

• Acid pKa: 15.662895
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.1794438
• LogD (pH = 7.4): -1.4808345
• Log P: 1.0398115
• 摩尔折射率: 93.4281 cm^3
• 极化性: 37.765526 Å^3
• 极化表面积: 66.15 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: 3
• Log P: 0.99
• LOG S: -2.43
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 4