(2R,3R)-3-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 671499
• 分子式: C20H24N2OS
• 平均质量: 340.48236
• 单一同位素质量: 340.1609344
• SMILES: N1([C@H]2[C@@H](C3(c4c2cccc4)CCNCC3)O)Cc2c(scc2)CC1
• Canonical SMILES: O[C@H]1[C@H](N2CCc3c(C2)ccs3)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C20H24N2OS/c23-19-18(22-11-5-17-14(13-22)6-12-24-17)15-3-1-2-4-16(15)20(19)7-9-21-10-8-20/h1-4,6,12,18-19,21,23H,5,7-11,13H2/t18-,19+/m1/s1
• InChIKey: WXPFKPSSFQAMER-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-{4H,6H,7H-thieno[3,2-c]pyridin-5-yl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.904135
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.454721
• LogD (pH = 7.4): -0.78221893
• Log P: 2.6642356
• 摩尔折射率: 98.5654 cm^3
• 极化性: 38.30667 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.42
• LOG S: -2.74
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 1