(2R,3R)-3-[ethyl(methyl)amino]-1'-(4-methylpyrimidine-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 603690
• 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(CC)C)O)CCN(C(=O)c1c(ncnc1)C)CC2
• Canonical SMILES: CCN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C(=O)c1cncnc1C)C
• InChI: InChI=1S/C22H28N4O2/c1-4-25(3)19-16-7-5-6-8-18(16)22(20(19)27)9-11-26(12-10-22)21(28)17-13-23-14-24-15(17)2/h5-8,13-14,19-20,27H,4,9-12H2,1-3H3/t19-,20+/m1/s1
• InChIKey: GRGXKTVLYREWGJ-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-[ethyl(methyl)amino]-1'-(4-methylpyrimidine-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-[ethyl(methyl)amino]-1'-(4-methylpyrimidine-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-[ethyl(methyl)amino]-1'-[(4-methyl-5-pyrimidinyl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.91426
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2244692
• LogD (pH = 7.4): -0.67142636
• Log P: 1.0157771
• 摩尔折射率: 109.8837 cm^3
• 极化性: 41.830494 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