(2R,3R)-3-(dimethylamino)-1'-(2-ethylpyrimidine-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 699162
• 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)c1cnc(nc1)CC)CC2
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N(C)C
• InChI: InChI=1S/C22H28N4O2/c1-4-18-23-13-15(14-24-18)21(28)26-11-9-22(10-12-26)17-8-6-5-7-16(17)19(20(22)27)25(2)3/h5-8,13-14,19-20,27H,4,9-12H2,1-3H3/t19-,20+/m1/s1
• InChIKey: CBHQFRGSJYRTJK-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-(dimethylamino)-1'-(2-ethylpyrimidine-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-(dimethylamino)-1'-(2-ethylpyrimidine-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-(dimethylamino)-1'-[(2-ethyl-5-pyrimidinyl)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: 1
• LogD (pH = 5.5): -1.4507453
• LogD (pH = 7.4): 0.26924145
• Log P: 1.6933509
• 摩尔折射率: 109.7949 cm^3
• 极化性: 41.830914 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.66
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3