(2R,3R)-1'-(6-aminopyridine-3-carbonyl)-3-(pyrrolidin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 460407
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCCC1)O)CCN(C(=O)c1cnc(cc1)N)CC2
• Canonical SMILES: Nc1ccc(cn1)C(=O)N1CCC2(CC1)[C@@H](O)[C@@H](c1c2cccc1)N1CCCC1
• InChI: InChI=1S/C23H28N4O2/c24-19-8-7-16(15-25-19)22(29)27-13-9-23(10-14-27)18-6-2-1-5-17(18)20(21(23)28)26-11-3-4-12-26/h1-2,5-8,15,20-21,28H,3-4,9-14H2,(H2,24,25)/t20-,21+/m1/s1
• InChIKey: CFOBEGVAWFJQGT-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-1'-(6-aminopyridine-3-carbonyl)-3-(pyrrolidin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-1'-(6-aminopyridine-3-carbonyl)-3-(pyrrolidin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-1'-[(6-amino-3-pyridinyl)carbonyl]-3-(1-pyrrolidinyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.914039
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1797411
• LogD (pH = 7.4): -0.7603197
• Log P: 1.404766
• 摩尔折射率: 114.2773 cm^3
• 极化性: 43.206593 Å^3
• 极化表面积: 82.69 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: 2
• Log P: 0.91
• LOG S: -2.84
• 极化表面积: 82.69 Å^2
• 可自由旋转的化学键: 2