3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]propanamide

• ChemBase编号: 544156
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: n1c(n(nc1C)CCCNC(=O)CC[C@H]1[C@@H]2N(CCC1)CCCC2)C
• Canonical SMILES: O=C(CC[C@@H]1CCCN2[C@@H]1CCCC2)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C19H33N5O/c1-15-21-16(2)24(22-15)14-6-11-20-19(25)10-9-17-7-5-13-23-12-4-3-8-18(17)23/h17-18H,3-14H2,1-2H3,(H,20,25)/t17-,18+/m0/s1
• InChIKey: DNNXKFIPDYMFGL-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]propanamide
• IUPAC传统名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]propanamide
• 别名: N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-3-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.842953
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0083938
• LogD (pH = 7.4): -0.69708836
• Log P: 1.5094982
• 摩尔折射率: 112.0972 cm^3
• 极化性: 38.68031 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.86
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7