(2R,3R)-1'-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-3-(dimethylamino)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 318103
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(cc(n[nH]1)C1CC1)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)c1[nH]nc(c1)C1CC1)C
• InChI: InChI=1S/C22H28N4O2/c1-25(2)19-15-5-3-4-6-16(15)22(20(19)27)9-11-26(12-10-22)21(28)18-13-17(23-24-18)14-7-8-14/h3-6,13-14,19-20,27H,7-12H2,1-2H3,(H,23,24)/t19-,20+/m1/s1
• InChIKey: VJIYSZVLZQJXRH-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-1'-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-3-(dimethylamino)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-1'-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-3-(dimethylamino)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-1'-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-3-(dimethylamino)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 9.741555
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.507783
• LogD (pH = 7.4): 0.16168787
• Log P: 1.2917558
• 摩尔折射率: 109.4349 cm^3
• 极化性: 41.54287 Å^3
• 极化表面积: 72.46 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: 1.28
• LOG S: -3.07
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 3