(2R,3R)-1'-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(dimethylamino)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 630325
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC2([C@H]([C@@H](c3c2cccc3)N(C)C)O)CC1
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C(=O)c1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C22H28N4O2/c1-25(2)19-14-6-3-4-8-16(14)22(20(19)27)10-12-26(13-11-22)21(28)18-15-7-5-9-17(15)23-24-18/h3-4,6,8,19-20,27H,5,7,9-13H2,1-2H3,(H,23,24)/t19-,20+/m1/s1
• InChIKey: ZROPGDXWAUMDNG-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-1'-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(dimethylamino)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-1'-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(dimethylamino)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-(dimethylamino)-1'-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.629915
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1815473
• LogD (pH = 7.4): 0.48977712
• Log P: 1.9129229
• 摩尔折射率: 110.1074 cm^3
• 极化性: 41.46941 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.12
• LOG S: -2.93
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 2