2-[(2R,3R)-2-hydroxy-3-(pyrrolidin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]pyridine-4-carbonitrile

• ChemBase编号: 367347
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCCC1)O)CCN(c1nccc(C#N)c1)CC2
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N1CCCC1
• InChI: InChI=1S/C23H26N4O/c24-16-17-7-10-25-20(15-17)26-13-8-23(9-14-26)19-6-2-1-5-18(19)21(22(23)28)27-11-3-4-12-27/h1-2,5-7,10,15,21-22,28H,3-4,8-9,11-14H2/t21-,22+/m1/s1
• InChIKey: GMTCICKNHKJOQW-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,3R)-2-hydroxy-3-(pyrrolidin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]pyridine-4-carbonitrile
• IUPAC传统名: 2-[(2R,3R)-2-hydroxy-3-(pyrrolidin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]pyridine-4-carbonitrile
• 别名: 2-[(2R*,3R*)-2-hydroxy-3-(1-pyrrolidinyl)-2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl]isonicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.904978
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.506605
• LogD (pH = 7.4): 0.7067427
• Log P: 2.8998396
• 摩尔折射率: 110.8553 cm^3
• 极化性: 42.12991 Å^3
• 极化表面积: 63.39 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: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.45
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 2