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

• ChemBase编号: 612854
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(C)C)O)CCN(C(=O)c1c(nccc1)NC)CC2
• Canonical SMILES: CNc1ncccc1C(=O)N1CCC2(CC1)[C@@H](O)[C@@H](c1c2cccc1)N(C)C
• InChI: InChI=1S/C22H28N4O2/c1-23-20-16(8-6-12-24-20)21(28)26-13-10-22(11-14-26)17-9-5-4-7-15(17)18(19(22)27)25(2)3/h4-9,12,18-19,27H,10-11,13-14H2,1-3H3,(H,23,24)/t18-,19+/m1/s1
• InChIKey: ULQZZEYGDCRREK-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-(dimethylamino)-1'-[2-(methylamino)pyridine-3-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-(dimethylamino)-1'-[2-(methylamino)pyridine-3-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-(dimethylamino)-1'-{[2-(methylamino)-3-pyridinyl]carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.914659
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3609257
• LogD (pH = 7.4): 0.5239179
• Log P: 1.9506726
• 摩尔折射率: 112.2297 cm^3
• 极化性: 42.09459 Å^3
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.29
• LOG S: -3.07
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 3