1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-3-(4-chloro-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 417804
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)CCn1ncc(c1)Cl)CC2
• Canonical SMILES: Clc1cnn(c1)CCC(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C19H23ClN4O2/c20-13-11-22-24(12-13)8-5-16(25)23-9-6-19(7-10-23)15-4-2-1-3-14(15)17(21)18(19)26/h1-4,11-12,17-18,26H,5-10,21H2/t17-,18+/m1/s1
• InChIKey: SNGMGOXCPCWAAN-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-3-(4-chloro-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-3-(4-chloropyrazol-1-yl)propan-1-one
• 别名: (2R*,3R*)-3-amino-1'-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-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): -2.2067404
• LogD (pH = 7.4): -0.9750589
• Log P: 0.7247989
• 摩尔折射率: 111.046 cm^3
• 极化性: 38.953876 Å^3
• 极化表面积: 84.38 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: 1.59
• LOG S: -3.29
• 极化表面积: 84.38 Å^2
• 可自由旋转的化学键: 3