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

• ChemBase编号: 731507
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(Cc1cn(nc1)C(C)C)C)O)CCNCC2
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C21H30N4O/c1-15(2)25-14-16(12-23-25)13-24(3)19-17-6-4-5-7-18(17)21(20(19)26)8-10-22-11-9-21/h4-7,12,14-15,19-20,22,26H,8-11,13H2,1-3H3/t19-,20+/m1/s1
• InChIKey: LGSBABYSVWYZOA-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-[methyl({[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl})amino]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-{[(1-isopropylpyrazol-4-yl)methyl](methyl)amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-[[(1-isopropyl-1H-pyrazol-4-yl)methyl](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): -3.7065053
• LogD (pH = 7.4): -1.0158085
• Log P: 1.9127088
• 摩尔折射率: 116.3263 cm^3
• 极化性: 40.882862 Å^3
• 极化表面积: 53.32 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: 2
• Log P: 1.64
• LOG S: -2.17
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 4