(1R,9aR)-N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)-octahydro-1H-quinolizine-1-carboxamide

• ChemBase编号: 599051
• 分子式: C20H29FN2OS
• 平均质量: 364.5204632
• 单一同位素质量: 364.19846278
• SMILES: [C@@H]1([C@@H]2N(CCC1)CCCC2)C(=O)NCCCSCc1c(F)cccc1
• Canonical SMILES: O=C([C@@H]1CCCN2[C@@H]1CCCC2)NCCCSCc1ccccc1F
• InChI: InChI=1S/C20H29FN2OS/c21-18-9-2-1-7-16(18)15-25-14-6-11-22-20(24)17-8-5-13-23-12-4-3-10-19(17)23/h1-2,7,9,17,19H,3-6,8,10-15H2,(H,22,24)/t17-,19-/m1/s1
• InChIKey: GIQROQKBYCYYMY-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)-octahydro-1H-quinolizine-1-carboxamide
• IUPAC传统名: (1R,9aR)-N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)-octahydro-1H-quinolizine-1-carboxamide
• 别名: (1R,9aR)-N-{3-[(2-fluorobenzyl)thio]propyl}octahydro-2H-quinolizine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.297407
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.23469526
• LogD (pH = 7.4): 1.7329894
• Log P: 3.5176876
• 摩尔折射率: 103.4626 cm^3
• 极化性: 40.097363 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.8
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7