2-(2,3-dihydro-1H-inden-5-yloxy)-1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-2-methylpropan-1-one

• ChemBase编号: 654274
• 分子式: C22H31NO4
• 平均质量: 373.48584
• 单一同位素质量: 373.22530848
• SMILES: C12([C@@H](C[C@@H]1OC)O)CCN(C(=O)C(Oc1cc3c(cc1)CCC3)(C)C)CC2
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)C(Oc1ccc2c(c1)CCC2)(C)C)O
• InChI: InChI=1S/C22H31NO4/c1-21(2,27-17-8-7-15-5-4-6-16(15)13-17)20(25)23-11-9-22(10-12-23)18(24)14-19(22)26-3/h7-8,13,18-19,24H,4-6,9-12,14H2,1-3H3/t18-,19+/m1/s1
• InChIKey: VEAZRURPEJKFBZ-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-5-yloxy)-1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-2-methylpropan-1-one
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-5-yloxy)-1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-2-methylpropan-1-one
• 别名: (1R*,3S*)-7-[2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropanoyl]-3-methoxy-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.6818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4701686
• LogD (pH = 7.4): 2.4701686
• Log P: 2.4701686
• 摩尔折射率: 104.0129 cm^3
• 极化性: 40.652885 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.2
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4