3-(3-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-ylmethyl}-1H-indol-1-yl)propanamide

• ChemBase编号: 366455
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(cn(c2c1cccc2)CCC(=O)N)CN1CC2(OCC1)CNCCOC2
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CN1CCOC2(C1)CNCCOC2
• InChI: InChI=1S/C20H28N4O3/c21-19(25)5-7-24-12-16(17-3-1-2-4-18(17)24)11-23-8-10-27-20(14-23)13-22-6-9-26-15-20/h1-4,12,22H,5-11,13-15H2,(H2,21,25)
• InChIKey: NIWPGHLPOPPQES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-ylmethyl}-1H-indol-1-yl)propanamide
• IUPAC传统名: 3-(3-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-ylmethyl}indol-1-yl)propanamide
• 别名: 3-[3-(1,8-dioxa-4,11-diazaspiro[5.6]dodec-4-ylmethyl)-1H-indol-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 16.473879
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7020395
• LogD (pH = 7.4): -1.4636941
• Log P: 0.32726553
• 摩尔折射率: 103.6233 cm^3
• 极化性: 41.812542 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.58
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 5