4-(2-oxo-2-{4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl}ethyl)-4-azatricyclo[4.3.1.13,8]undecan-5-one

• ChemBase编号: 585834
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(C(=O)C2CC3CC1CC(C2)C3)CC(=O)N1CCC(CN2C(=O)CCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)CN1CCCC1=O)CN1C2CC3CC(C1=O)CC(C2)C3
• InChI: InChI=1S/C22H33N3O3/c26-20-2-1-5-24(20)13-15-3-6-23(7-4-15)21(27)14-25-19-11-16-8-17(12-19)10-18(9-16)22(25)28/h15-19H,1-14H2
• InChIKey: IBFKPDBWVPUHHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-oxo-2-{4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl}ethyl)-4-azatricyclo[4.3.1.1^3,^8]undecan-5-one
• IUPAC传统名: 4-(2-oxo-2-{4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl}ethyl)-4-azatricyclo[4.3.1.1^3,^8]undecan-5-one
• 别名: 4-(2-oxo-2-{4-[(2-oxo-1-pyrrolidinyl)methyl]-1-piperidinyl}ethyl)-4-azatricyclo[4.3.1.1~3,8~]undecan-5-one

理论计算性质

JChem

• Acid pKa: 19.467016
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2770018
• LogD (pH = 7.4): 0.2770025
• Log P: 0.2770025
• 摩尔折射率: 105.9015 cm^3
• 极化性: 41.256603 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.94
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4