1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

• ChemBase编号: 493930
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: n1[nH]c2c(c1CCC(=O)N1CC(CN3CCCC3)(O)COCC1)CCCC2
• Canonical SMILES: O=C(N1CCOCC(C1)(O)CN1CCCC1)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C20H32N4O3/c25-19(8-7-18-16-5-1-2-6-17(16)21-22-18)24-11-12-27-15-20(26,14-24)13-23-9-3-4-10-23/h26H,1-15H2,(H,21,22)
• InChIKey: KLBXGPLGDMPKRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• IUPAC传统名: 1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• 别名: 6-(pyrrolidin-1-ylmethyl)-4-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.261979
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6535943
• LogD (pH = 7.4): -1.1037892
• Log P: 0.5897954
• 摩尔折射率: 104.8462 cm^3
• 极化性: 40.16792 Å^3
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.17
• LOG S: -2.66
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 5