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

• ChemBase编号: 439152
• 分子式: C20H30N2OS2
• 平均质量: 378.595
• 单一同位素质量: 378.17995559
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(C)C)O)CCN(C1CSCCSC1)CC2
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C1CSCCSC1)C
• InChI: InChI=1S/C20H30N2OS2/c1-21(2)18-16-5-3-4-6-17(16)20(19(18)23)7-9-22(10-8-20)15-13-24-11-12-25-14-15/h3-6,15,18-19,23H,7-14H2,1-2H3/t18-,19+/m1/s1
• InChIKey: YCIIIMODDIHRCU-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-(dimethylamino)-1'-(1,4-dithiepan-6-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-(dimethylamino)-1'-(1,4-dithiepan-6-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-(dimethylamino)-1'-(1,4-dithiepan-6-yl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.905606
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.7850242
• LogD (pH = 7.4): -0.5526543
• Log P: 2.3236501
• 摩尔折射率: 111.297 cm^3
• 极化性: 43.64747 Å^3
• 极化表面积: 26.71 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: 1
• Log P: 2.37
• LOG S: -2.97
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 2