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

• ChemBase编号: 558434
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(CCC(C)C)C)O)CCN(c1ncccn1)CC2
• Canonical SMILES: CC(CCN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)c1ncccn1)C)C
• InChI: InChI=1S/C23H32N4O/c1-17(2)9-14-26(3)20-18-7-4-5-8-19(18)23(21(20)28)10-15-27(16-11-23)22-24-12-6-13-25-22/h4-8,12-13,17,20-21,28H,9-11,14-16H2,1-3H3/t20-,21+/m1/s1
• InChIKey: HKJPKVMFSCHMDL-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.90536
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.23999985
• LogD (pH = 7.4): 1.5274191
• Log P: 3.6273546
• 摩尔折射率: 114.4686 cm^3
• 极化性: 43.82457 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.8
• LOG S: -4.21
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5