(1R,9aR)-1-({[1-(morpholin-4-ylmethyl)cyclopentyl]amino}methyl)-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 776296
• 分子式: C20H37N3O2
• 平均质量: 351.52668
• 单一同位素质量: 351.28857744
• SMILES: [C@]1([C@@H]2N(CCC1)CCCC2)(CNC1(CN2CCOCC2)CCCC1)O
• Canonical SMILES: O[C@]1(CCCN2[C@@H]1CCCC2)CNC1(CCCC1)CN1CCOCC1
• InChI: InChI=1S/C20H37N3O2/c24-20(9-5-11-23-10-4-1-6-18(20)23)16-21-19(7-2-3-8-19)17-22-12-14-25-15-13-22/h18,21,24H,1-17H2/t18-,20-/m1/s1
• InChIKey: UCCDMIWZWPWPDN-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-({[1-(morpholin-4-ylmethyl)cyclopentyl]amino}methyl)-octahydro-1H-quinolizin-1-ol
• IUPAC传统名: (1R,9aR)-1-({[1-(morpholin-4-ylmethyl)cyclopentyl]amino}methyl)-octahydroquinolizin-1-ol
• 别名: (1R,9aR)-1-({[1-(morpholin-4-ylmethyl)cyclopentyl]amino}methyl)octahydro-2H-quinolizin-1-ol

理论计算性质

JChem

• Acid pKa: 13.838987
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.0854135
• LogD (pH = 7.4): -1.4630169
• Log P: 1.5137452
• 摩尔折射率: 101.3142 cm^3
• 极化性: 40.5423 Å^3
• 极化表面积: 47.97 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: 2.66
• LOG S: -3.02
• 极化表面积: 47.97 Å^2
• 可自由旋转的化学键: 5