(2R,3R)-3-(1,2,3,6-tetrahydropyridin-1-yl)-1'-(thiophen-3-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 686902
• 分子式: C23H28N2OS
• 平均质量: 380.54622
• 单一同位素质量: 380.19223453
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CC=CCC1)O)CCN(Cc1cscc1)CC2
• Canonical SMILES: O[C@H]1[C@H](N2CCC=CC2)c2c(C31CCN(CC3)Cc1cscc1)cccc2
• InChI: InChI=1S/C23H28N2OS/c26-22-21(25-11-4-1-5-12-25)19-6-2-3-7-20(19)23(22)9-13-24(14-10-23)16-18-8-15-27-17-18/h1-4,6-8,15,17,21-22,26H,5,9-14,16H2/t21-,22+/m1/s1
• InChIKey: KPNMICOOACMEOT-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-(1,2,3,6-tetrahydropyridin-1-yl)-1'-(thiophen-3-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-(3,6-dihydro-2H-pyridin-1-yl)-1'-(thiophen-3-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-(3,6-dihydro-1(2H)-pyridinyl)-1'-(3-thienylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.904163
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.384928
• LogD (pH = 7.4): 0.9541779
• Log P: 3.5193076
• 摩尔折射率: 113.7606 cm^3
• 极化性: 43.681236 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.0
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3