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

• ChemBase编号: 476790
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCCC1)O)CCN(C(=O)c1ncccc1)CC2
• Canonical SMILES: O=C(c1ccccn1)N1CCC2(CC1)[C@@H](O)[C@@H](c1c2cccc1)N1CCCC1
• InChI: InChI=1S/C23H27N3O2/c27-21-20(25-13-5-6-14-25)17-7-1-2-8-18(17)23(21)10-15-26(16-11-23)22(28)19-9-3-4-12-24-19/h1-4,7-9,12,20-21,27H,5-6,10-11,13-16H2/t20-,21+/m1/s1
• InChIKey: DLLGGDFUUOUJBM-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-1'-(pyridine-2-carbonyl)-3-(pyrrolidin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-1'-(pyridine-2-carbonyl)-3-(pyrrolidin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-1'-(2-pyridinylcarbonyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3745518
• LogD (pH = 7.4): -0.13705796
• Log P: 2.0250847
• 摩尔折射率: 108.8914 cm^3
• 极化性: 42.072113 Å^3
• 极化表面积: 56.67 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: 1.17
• LOG S: -2.95
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2