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

• ChemBase编号: 530258
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C12([C@@H](C[C@@H]1OC)O)CCN(C(=O)CCc1n[nH]c3c1CCCC3)CC2
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)CCc1n[nH]c2c1CCCC2)O
• InChI: InChI=1S/C19H29N3O3/c1-25-17-12-16(23)19(17)8-10-22(11-9-19)18(24)7-6-15-13-4-2-3-5-14(13)20-21-15/h16-17,23H,2-12H2,1H3,(H,20,21)/t16-,17+/m1/s1
• InChIKey: SSIQOHNWNMWDCN-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,3S)-1-hydroxy-3-methoxy-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-[(1R,3S)-1-hydroxy-3-methoxy-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-methoxy-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: 14.618316
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6172113
• LogD (pH = 7.4): 0.6174031
• Log P: 0.6174056
• 摩尔折射率: 96.0626 cm^3
• 极化性: 36.80284 Å^3
• 极化表面积: 78.45 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: 2
• Log P: 1.51
• LOG S: -3.02
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 4