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

• ChemBase编号: 708028
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: c1(n(nc(c1Cl)C)C)C(=O)N1CCC2(c3c([C@H]([C@@H]2O)N)cccc3)CC1
• Canonical SMILES: O[C@H]1[C@H](N)c2c(C31CCN(CC3)C(=O)c1n(C)nc(c1Cl)C)cccc2
• InChI: InChI=1S/C19H23ClN4O2/c1-11-14(20)16(23(2)22-11)18(26)24-9-7-19(8-10-24)13-6-4-3-5-12(13)15(21)17(19)25/h3-6,15,17,25H,7-10,21H2,1-2H3/t15-,17+/m1/s1
• InChIKey: RKSPHWYCHCREGY-WBVHZDCISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9285965
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2127903
• LogD (pH = 7.4): -0.98110086
• Log P: 0.7187571
• 摩尔折射率: 111.9872 cm^3
• 极化性: 38.610962 Å^3
• 极化表面积: 84.38 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.76
• LOG S: -2.58
• 极化表面积: 84.38 Å^2
• 可自由旋转的化学键: 1