1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-3-(2-methyl-1H-indol-1-yl)propan-1-one

• ChemBase编号: 716050
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)N1CCC2([C@@H](C[C@@H]2OCCO)O)CC1
• Canonical SMILES: OCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)CCn1c(C)cc2c1cccc2)O
• InChI: InChI=1S/C22H30N2O4/c1-16-14-17-4-2-3-5-18(17)24(16)9-6-21(27)23-10-7-22(8-11-23)19(26)15-20(22)28-13-12-25/h2-5,14,19-20,25-26H,6-13,15H2,1H3/t19-,20+/m1/s1
• InChIKey: PJGOQHNQUOBUPE-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-3-(2-methyl-1H-indol-1-yl)propan-1-one
• IUPAC传统名: 1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-3-(2-methylindol-1-yl)propan-1-one
• 别名: (1R*,3S*)-3-(2-hydroxyethoxy)-7-[3-(2-methyl-1H-indol-1-yl)propanoyl]-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.546913
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.68753415
• LogD (pH = 7.4): 0.6875342
• Log P: 0.6875342
• 摩尔折射率: 107.5859 cm^3
• 极化性: 42.9113 Å^3
• 极化表面积: 74.93 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: 4
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.49
• 极化表面积: 74.93 Å^2
• 可自由旋转的化学键: 6