(2R,3R)-3-[6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 630867
• 分子式: C23H28N2OS
• 平均质量: 380.54622
• 单一同位素质量: 380.19223453
• SMILES: N1([C@H]2[C@@H](C3(c4c2cccc4)CCNCC3)O)Cc2c(cc(SC)cc2)CC1
• Canonical SMILES: CSc1ccc2c(c1)CCN(C2)[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C23H28N2OS/c1-27-18-7-6-17-15-25(13-8-16(17)14-18)21-19-4-2-3-5-20(19)23(22(21)26)9-11-24-12-10-23/h2-7,14,21-22,24,26H,8-13,15H2,1H3/t21-,22+/m1/s1
• InChIKey: XMBJBUCWBQRFJR-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-[6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-[6-(methylsulfanyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-[6-(methylthio)-3,4-dihydro-2(1H)-isoquinolinyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.9041195
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.5564182
• LogD (pH = 7.4): 0.14618948
• Log P: 3.3795714
• 摩尔折射率: 114.324 cm^3
• 极化性: 44.57366 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.33
• LOG S: -3.81
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 2