1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 381300
• 分子式: C19H31N3O4
• 平均质量: 365.46714
• 单一同位素质量: 365.23145649
• SMILES: n1n(c(c(c1C)CCC(=O)N1CCC2([C@@H](C[C@@H]2OCCO)O)CC1)C)C
• Canonical SMILES: OCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)CCc1c(C)nn(c1C)C)O
• InChI: InChI=1S/C19H31N3O4/c1-13-15(14(2)21(3)20-13)4-5-18(25)22-8-6-19(7-9-22)16(24)12-17(19)26-11-10-23/h16-17,23-24H,4-12H2,1-3H3/t16-,17+/m1/s1
• InChIKey: SYLFIWCHRKMMAN-SJORKVTESA-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-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: (1R*,3S*)-3-(2-hydroxyethoxy)-7-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.546913
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.710873
• LogD (pH = 7.4): -0.7083846
• Log P: -0.7083527
• 摩尔折射率: 110.2222 cm^3
• 极化性: 38.09152 Å^3
• 极化表面积: 87.82 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: 2
• Log P: -0.12
• LOG S: -3.07
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 6