(2R,3R)-3-{[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 782253
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: C12(c3c([C@H]([C@@H]1O)NCCCc1c([nH]nc1C)C)cccc3)CCNCC2
• Canonical SMILES: Cc1[nH]nc(c1CCCN[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)C
• InChI: InChI=1S/C21H30N4O/c1-14-16(15(2)25-24-14)7-5-11-23-19-17-6-3-4-8-18(17)21(20(19)26)9-12-22-13-10-21/h3-4,6,8,19-20,22-23,26H,5,7,9-13H2,1-2H3,(H,24,25)/t19-,20+/m1/s1
• InChIKey: BPHVBWUQVQZNMV-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-{[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-{[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-{[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.910976
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -4.6666055
• LogD (pH = 7.4): -2.5922348
• Log P: 1.6967632
• 摩尔折射率: 105.7454 cm^3
• 极化性: 40.728138 Å^3
• 极化表面积: 72.97 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: 4
• Log P: 1.8
• LOG S: -2.31
• 极化表面积: 72.97 Å^2
• 可自由旋转的化学键: 5