3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]propanamide

• ChemBase编号: 452952
• 分子式: C17H27ClN4O
• 平均质量: 338.87548
• 单一同位素质量: 338.18733918
• SMILES: n1n(cc(c1)Cl)CCNC(=O)CC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(CC[C@@H]1CCCN2[C@@H]1CCCC2)NCCn1ncc(c1)Cl
• InChI: InChI=1S/C17H27ClN4O/c18-15-12-20-22(13-15)11-8-19-17(23)7-6-14-4-3-10-21-9-2-1-5-16(14)21/h12-14,16H,1-11H2,(H,19,23)/t14-,16+/m0/s1
• InChIKey: HZNHOSAPAKXASV-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]propanamide
• IUPAC传统名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[2-(4-chloropyrazol-1-yl)ethyl]propanamide
• 别名: N-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-3-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.045351
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2729176
• LogD (pH = 7.4): -0.06568364
• Log P: 2.1348963
• 摩尔折射率: 103.7974 cm^3
• 极化性: 36.104385 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.87
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6