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

• ChemBase编号: 461430
• 分子式: C22H28N2OS
• 平均质量: 368.53552
• 单一同位素质量: 368.19223453
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCCC1)O)CCN(Cc1sccc1)CC2
• Canonical SMILES: O[C@H]1[C@H](N2CCCC2)c2c(C31CCN(CC3)Cc1cccs1)cccc2
• InChI: InChI=1S/C22H28N2OS/c25-21-20(24-11-3-4-12-24)18-7-1-2-8-19(18)22(21)9-13-23(14-10-22)16-17-6-5-15-26-17/h1-2,5-8,15,20-21,25H,3-4,9-14,16H2/t20-,21+/m1/s1
• InChIKey: RTRXGAKKBJXABA-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-(pyrrolidin-1-yl)-1'-(thiophen-2-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-(pyrrolidin-1-yl)-1'-(thiophen-2-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-(1-pyrrolidinyl)-1'-(2-thienylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.905015
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.9467747
• LogD (pH = 7.4): -0.03493706
• Log P: 3.4131925
• 摩尔折射率: 107.9811 cm^3
• 极化性: 42.07811 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: 3.28
• LOG S: -3.68
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3