1-[(1S,3R)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

• ChemBase编号: 587462
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: C12([C@@H](C[C@@H]1OCCN)O)CCN(C(=O)CCc1n[nH]c3c1CCCC3)CC2
• Canonical SMILES: NCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)CCc1n[nH]c2c1CCCC2)O
• InChI: InChI=1S/C20H32N4O3/c21-9-12-27-18-13-17(25)20(18)7-10-24(11-8-20)19(26)6-5-16-14-3-1-2-4-15(14)22-23-16/h17-18,25H,1-13,21H2,(H,22,23)/t17-,18+/m1/s1
• InChIKey: XJBFBAPHVODSIF-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,3R)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• IUPAC传统名: 1-[(1S,3R)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• 别名: (1R*,3S*)-3-(2-aminoethoxy)-7-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.61828
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.1628323
• LogD (pH = 7.4): -2.1866312
• Log P: -0.17957823
• 摩尔折射率: 104.0124 cm^3
• 极化性: 40.16792 Å^3
• 极化表面积: 104.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.94
• LOG S: -2.75
• 极化表面积: 104.47 Å^2
• 可自由旋转的化学键: 6