(2R,3R)-3-amino-1'-(4-propylpyrimidine-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 615754
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)c1c(ncnc1)CCC)CC2
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C21H26N4O2/c1-2-5-17-15(12-23-13-24-17)20(27)25-10-8-21(9-11-25)16-7-4-3-6-14(16)18(22)19(21)26/h3-4,6-7,12-13,18-19,26H,2,5,8-11,22H2,1H3/t18-,19+/m1/s1
• InChIKey: XAGPBOXEUZVRFQ-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-amino-1'-(4-propylpyrimidine-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-amino-1'-(4-propylpyrimidine-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-amino-1'-[(4-propyl-5-pyrimidinyl)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: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9430951
• LogD (pH = 7.4): -0.7114125
• Log P: 0.98844534
• 摩尔折射率: 104.2937 cm^3
• 极化性: 39.98933 Å^3
• 极化表面积: 92.34 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: 5
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.38
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 3