(8aS)-2-{2-[4-(2-methylphenoxy)piperidin-1-yl]-2-oxoethyl}-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase编号: 409162
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: N1(C(=O)[C@H]2N(C(=O)C1)CCC2)CC(=O)N1CCC(Oc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccccc1C)CN1CC(=O)N2[C@H](C1=O)CCC2
• InChI: InChI=1S/C21H27N3O4/c1-15-5-2-3-7-18(15)28-16-8-11-22(12-9-16)19(25)13-23-14-20(26)24-10-4-6-17(24)21(23)27/h2-3,5,7,16-17H,4,6,8-14H2,1H3/t17-/m0/s1
• InChIKey: OKNIUJGMDDMHEL-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (8aS)-2-{2-[4-(2-methylphenoxy)piperidin-1-yl]-2-oxoethyl}-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (8aS)-2-{2-[4-(2-methylphenoxy)piperidin-1-yl]-2-oxoethyl}-tetrahydro-3H-pyrrolo[1,2-a]piperazine-1,4-dione
• 别名: (8aS)-2-{2-[4-(2-methylphenoxy)-1-piperidinyl]-2-oxoethyl}hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 18.326962
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.13856484
• LogD (pH = 7.4): 0.13856484
• Log P: 0.13856484
• 摩尔折射率: 103.4123 cm^3
• 极化性: 40.030365 Å^3
• 极化表面积: 70.16 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: 0
• Log P: 1.96
• LOG S: -3.68
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4