(1R,9aR)-1-({[2-(pyrrolidine-1-sulfonyl)ethyl]amino}methyl)-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 843640
• 分子式: C16H31N3O3S
• 平均质量: 345.50064
• 单一同位素质量: 345.20861287
• SMILES: S(=O)(=O)(N1CCCC1)CCNC[C@]1([C@@H]2N(CCC1)CCCC2)O
• Canonical SMILES: O[C@]1(CCCN2[C@@H]1CCCC2)CNCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C16H31N3O3S/c20-16(7-5-10-18-9-2-1-6-15(16)18)14-17-8-13-23(21,22)19-11-3-4-12-19/h15,17,20H,1-14H2/t15-,16-/m1/s1
• InChIKey: QXGYXMWAEFHHHJ-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-({[2-(pyrrolidine-1-sulfonyl)ethyl]amino}methyl)-octahydro-1H-quinolizin-1-ol
• IUPAC传统名: (1R,9aR)-1-({[2-(pyrrolidine-1-sulfonyl)ethyl]amino}methyl)-octahydroquinolizin-1-ol
• 别名: (1R,9aR)-1-({[2-(pyrrolidin-1-ylsulfonyl)ethyl]amino}methyl)octahydro-2H-quinolizin-1-ol

理论计算性质

JChem

• Acid pKa: 13.839564
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.1489277
• LogD (pH = 7.4): -2.706646
• Log P: -0.26630515
• 摩尔折射率: 91.4739 cm^3
• 极化性: 37.015408 Å^3
• 极化表面积: 72.88 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: 1.39
• LOG S: -1.9
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5