3-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 860888
• 分子式: C17H30N2O3
• 平均质量: 310.4317
• 单一同位素质量: 310.22564283
• SMILES: C12([C@](C[C@H]1O)(OC)C)CCN(CCC(=O)N1CCCC1)CC2
• Canonical SMILES: CO[C@@]1(C)C[C@H](C21CCN(CC2)CCC(=O)N1CCCC1)O
• InChI: InChI=1S/C17H30N2O3/c1-16(22-2)13-14(20)17(16)6-11-18(12-7-17)10-5-15(21)19-8-3-4-9-19/h14,20H,3-13H2,1-2H3/t14-,16+/m1/s1
• InChIKey: BPNXSVDWZAKDOR-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: (1R*,3S*)-3-methoxy-3-methyl-7-[3-oxo-3-(1-pyrrolidinyl)propyl]-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.664742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5246205
• LogD (pH = 7.4): -2.0271401
• Log P: -0.24106537
• 摩尔折射率: 86.27 cm^3
• 极化性: 33.91034 Å^3
• 极化表面积: 53.01 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: 0.7
• LOG S: -2.06
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4