(2S)-2-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}-3,3-dimethylbutan-1-ol

• ChemBase编号: 651822
• 分子式: C16H32N2O
• 平均质量: 268.43808
• 单一同位素质量: 268.25146365
• SMILES: N12[C@@H]([C@H](CN[C@@H](C(C)(C)C)CO)CCC1)CCCC2
• Canonical SMILES: OC[C@H](C(C)(C)C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C16H32N2O/c1-16(2,3)15(12-19)17-11-13-7-6-10-18-9-5-4-8-14(13)18/h13-15,17,19H,4-12H2,1-3H3/t13-,14+,15+/m0/s1
• InChIKey: DPUXESKUPUEIIA-RRFJBIMHSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}-3,3-dimethylbutan-1-ol
• IUPAC传统名: (2S)-2-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}-3,3-dimethylbutan-1-ol
• 别名: (2S)-3,3-dimethyl-2-{[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]amino}butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.104405
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.2490134
• LogD (pH = 7.4): -1.1477247
• Log P: 2.2381873
• 摩尔折射率: 80.7807 cm^3
• 极化性: 32.42817 Å^3
• 极化表面积: 35.5 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: 2
• Log P: 2.06
• LOG S: -1.91
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5