1-[(2R,3R)-2-hydroxy-3-(1,2,3,6-tetrahydropyridin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 547642
• 分子式: C21H28N2O2S
• 平均质量: 372.52422
• 单一同位素质量: 372.18714915
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CC=CCC1)O)CCN(C(=O)CSC)CC2
• Canonical SMILES: CSCC(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N1CCC=CC1
• InChI: InChI=1S/C21H28N2O2S/c1-26-15-18(24)22-13-9-21(10-14-22)17-8-4-3-7-16(17)19(20(21)25)23-11-5-2-6-12-23/h2-5,7-8,19-20,25H,6,9-15H2,1H3/t19-,20+/m1/s1
• InChIKey: GGSAOLJCSBTAOS-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R)-2-hydroxy-3-(1,2,3,6-tetrahydropyridin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[(2R,3R)-3-(3,6-dihydro-2H-pyridin-1-yl)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-(methylsulfanyl)ethanone
• 别名: (2R*,3R*)-3-(3,6-dihydro-1(2H)-pyridinyl)-1'-[(methylthio)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.91322
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2828037
• LogD (pH = 7.4): 0.36137426
• Log P: 1.8548615
• 摩尔折射率: 108.7936 cm^3
• 极化性: 41.9358 Å^3
• 极化表面积: 43.78 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: 1.75
• LOG S: -3.41
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3