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

• ChemBase编号: 684174
• 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(c1c(C#N)cccn1)CC2
• Canonical SMILES: N#Cc1cccnc1N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N1CCCC1
• InChI: InChI=1S/C23H26N4O/c24-16-17-6-5-11-25-22(17)27-14-9-23(10-15-27)19-8-2-1-7-18(19)20(21(23)28)26-12-3-4-13-26/h1-2,5-8,11,20-21,28H,3-4,9-10,12-15H2/t20-,21+/m1/s1
• InChIKey: RGZJSQXYYNQVHZ-RTWAWAEBSA-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-3-carbonitrile
• IUPAC传统名: 2-[(2R,3R)-2-hydroxy-3-(pyrrolidin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]pyridine-3-carbonitrile
• 别名: 2-[(2R*,3R*)-2-hydroxy-3-(1-pyrrolidinyl)-2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl]nicotinonitrile

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): -0.50734097
• LogD (pH = 7.4): 0.70673347
• Log P: 2.8998396
• 摩尔折射率: 110.8553 cm^3
• 极化性: 42.131935 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