(2R,3R)-3-{methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 483549
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(Cc1cn(nc1)C)C)O)CCNCC2
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)Cc1cnn(c1)C
• InChI: InChI=1S/C19H26N4O/c1-22(12-14-11-21-23(2)13-14)17-15-5-3-4-6-16(15)19(18(17)24)7-9-20-10-8-19/h3-6,11,13,17-18,20,24H,7-10,12H2,1-2H3/t17-,18+/m1/s1
• InChIKey: RBFHFMMUYAMRET-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-{methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-{methyl[(1-methylpyrazol-4-yl)methyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-{methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.90459
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.4857917
• LogD (pH = 7.4): -1.7942563
• Log P: 1.1393259
• 摩尔折射率: 107.1589 cm^3
• 极化性: 37.195435 Å^3
• 极化表面积: 53.32 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: 0.8
• LOG S: -1.25
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 3