2-{4-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonane-7-carbonyl]piperidin-1-yl}acetamide

• ChemBase编号: 825397
• 分子式: C18H31N3O4
• 平均质量: 353.45644
• 单一同位素质量: 353.23145649
• SMILES: C12([C@](C[C@H]1O)(OC)C)CCN(C(=O)C1CCN(CC(=O)N)CC1)CC2
• Canonical SMILES: CO[C@@]1(C)C[C@H](C21CCN(CC2)C(=O)C1CCN(CC1)CC(=O)N)O
• InChI: InChI=1S/C18H31N3O4/c1-17(25-2)11-14(22)18(17)5-9-21(10-6-18)16(24)13-3-7-20(8-4-13)12-15(19)23/h13-14,22H,3-12H2,1-2H3,(H2,19,23)/t14-,17+/m1/s1
• InChIKey: QAGHILKJRMJXMD-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonane-7-carbonyl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{4-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonane-7-carbonyl]piperidin-1-yl}acetamide
• 别名: 2-(4-{[(1S*,3R*)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]non-7-yl]carbonyl}-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.6440525
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3484755
• LogD (pH = 7.4): -1.8419293
• Log P: -1.6177075
• 摩尔折射率: 94.2337 cm^3
• 极化性: 36.997166 Å^3
• 极化表面积: 96.1 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: 5
• 质子供体: 2
• Log P: -0.68
• LOG S: -2.51
• 极化表面积: 96.1 Å^2
• 可自由旋转的化学键: 4