3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]propanamide

• ChemBase编号: 353336
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: N12[C@@H]([C@H](CCC(=O)N[C@H](c3ncccc3C)C)CCC1)CCCC2
• Canonical SMILES: O=C(N[C@H](c1ncccc1C)C)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H31N3O/c1-15-7-5-12-21-20(15)16(2)22-19(24)11-10-17-8-6-14-23-13-4-3-9-18(17)23/h5,7,12,16-18H,3-4,6,8-11,13-14H2,1-2H3,(H,22,24)/t16-,17-,18+/m0/s1
• InChIKey: BWPZLGYSGRBUEX-OKZBNKHCSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]propanamide
• 别名: N-[(1S)-1-(3-methyl-2-pyridinyl)ethyl]-3-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.14202
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.48404944
• LogD (pH = 7.4): 0.770509
• Log P: 2.9717288
• 摩尔折射率: 97.4688 cm^3
• 极化性: 38.257126 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -2.41
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5