1-(cyclopropylmethyl)-3-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-3-hydroxypiperidin-2-one

• ChemBase编号: 510458
• 分子式: C17H28N2O4
• 平均质量: 324.41522
• 单一同位素质量: 324.20490739
• SMILES: C1(C(=O)N(CC2CC2)CCC1)(CN1CCC2(CC1)OCCO2)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCC2(CC1)OCCO2)CC1CC1
• InChI: InChI=1S/C17H28N2O4/c20-15-16(21,4-1-7-19(15)12-14-2-3-14)13-18-8-5-17(6-9-18)22-10-11-23-17/h14,21H,1-13H2
• InChIKey: MTJGSNHICMJAFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-3-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-3-hydroxypiperidin-2-one
• IUPAC传统名: 1-(cyclopropylmethyl)-3-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-3-hydroxypiperidin-2-one
• 别名: 1-(cyclopropylmethyl)-3-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylmethyl)-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.445934
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4843547
• LogD (pH = 7.4): -0.9321587
• Log P: 0.75653964
• 摩尔折射率: 85.0714 cm^3
• 极化性: 33.906605 Å^3
• 极化表面积: 62.24 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: 1
• Log P: 0.57
• LOG S: -1.73
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 4