(2R,3R)-1'-[6-(dimethylamino)pyrimidin-4-yl]-3-[ethyl(methyl)amino]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 546406
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(CC)C)O)CCN(c1cc(ncn1)N(C)C)CC2
• Canonical SMILES: CCN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)c1ncnc(c1)N(C)C)C
• InChI: InChI=1S/C22H31N5O/c1-5-26(4)20-16-8-6-7-9-17(16)22(21(20)28)10-12-27(13-11-22)19-14-18(25(2)3)23-15-24-19/h6-9,14-15,20-21,28H,5,10-13H2,1-4H3/t20-,21+/m1/s1
• InChIKey: APOHXRPCJLOVOM-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-1'-[6-(dimethylamino)pyrimidin-4-yl]-3-[ethyl(methyl)amino]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-1'-[6-(dimethylamino)pyrimidin-4-yl]-3-[ethyl(methyl)amino]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-1'-[6-(dimethylamino)-4-pyrimidinyl]-3-[ethyl(methyl)amino]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.905174
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6340054
• LogD (pH = 7.4): 1.1339121
• Log P: 2.9914174
• 摩尔折射率: 115.9046 cm^3
• 极化性: 43.106133 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.25
• LOG S: -3.75
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4