(2R,3R)-1'-(5-chloropyridin-2-yl)-3-(2,5-dihydro-1H-pyrrol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 409572
• 分子式: C22H24ClN3O
• 平均质量: 381.89846
• 单一同位素质量: 381.16079008
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CC=CC1)O)CCN(c1ncc(cc1)Cl)CC2
• Canonical SMILES: Clc1ccc(nc1)N1CCC2(CC1)[C@@H](O)[C@@H](c1c2cccc1)N1CC=CC1
• InChI: InChI=1S/C22H24ClN3O/c23-16-7-8-19(24-15-16)25-13-9-22(10-14-25)18-6-2-1-5-17(18)20(21(22)27)26-11-3-4-12-26/h1-8,15,20-21,27H,9-14H2/t20-,21+/m1/s1
• InChIKey: PCTMKSPWTHLZLT-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-1'-(5-chloropyridin-2-yl)-3-(2,5-dihydro-1H-pyrrol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-1'-(5-chloropyridin-2-yl)-3-(2,5-dihydropyrrol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-1'-(5-chloro-2-pyridinyl)-3-(2,5-dihydro-1H-pyrrol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.903618
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4988688
• LogD (pH = 7.4): 2.219677
• Log P: 3.5976813
• 摩尔折射率: 110.7471 cm^3
• 极化性: 41.92057 Å^3
• 极化表面积: 39.6 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: 3.53
• LOG S: -3.99
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 2