(2R,3R)-3-amino-1'-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 621466
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1CCC2(c3c([C@H]([C@@H]2O)N)cccc3)CC1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C21H27N5O2/c1-25-9-6-16-14(12-25)18(24-23-16)20(28)26-10-7-21(8-11-26)15-5-3-2-4-13(15)17(22)19(21)27/h2-5,17,19,27H,6-12,22H2,1H3,(H,23,24)/t17-,19+/m1/s1
• InChIKey: HHMMSAMEFMDOOV-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-amino-1'-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-amino-1'-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-amino-1'-[(5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 9.971389
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.50828
• LogD (pH = 7.4): -1.8673574
• Log P: -0.3908566
• 摩尔折射率: 108.9656 cm^3
• 极化性: 41.23086 Å^3
• 极化表面积: 98.48 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 1
• 质子受体: 5
• 质子供体: 3
• Log P: -1.16
• LOG S: -2.3
• 极化表面积: 98.48 Å^2