1-[4-(4-{2-[3-({methyl[(5-oxopyrrolidin-2-yl)methyl]amino}methyl)phenoxy]ethyl}piperazine-1-carbonyl)phenyl]pyrrolidin-2-one

• ChemBase编号: 532078
• 分子式: C30H39N5O4
• 平均质量: 533.66176
• 单一同位素质量: 533.30020475
• SMILES: N1(C(=O)CCC1)c1ccc(C(=O)N2CCN(CC2)CCOc2cc(CN(CC3NC(=O)CC3)C)ccc2)cc1
• Canonical SMILES: O=C1CCC(N1)CN(Cc1cccc(c1)OCCN1CCN(CC1)C(=O)c1ccc(cc1)N1CCCC1=O)C
• InChI: InChI=1S/C30H39N5O4/c1-32(22-25-9-12-28(36)31-25)21-23-4-2-5-27(20-23)39-19-18-33-14-16-34(17-15-33)30(38)24-7-10-26(11-8-24)35-13-3-6-29(35)37/h2,4-5,7-8,10-11,20,25H,3,6,9,12-19,21-22H2,1H3,(H,31,36)
• InChIKey: ALUZYAJASBWOOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-{2-[3-({methyl[(5-oxopyrrolidin-2-yl)methyl]amino}methyl)phenoxy]ethyl}piperazine-1-carbonyl)phenyl]pyrrolidin-2-one
• IUPAC传统名: 1-[4-(4-{2-[3-({methyl[(5-oxopyrrolidin-2-yl)methyl]amino}methyl)phenoxy]ethyl}piperazine-1-carbonyl)phenyl]pyrrolidin-2-one
• 别名: 1-{4-[(4-{2-[3-({methyl[(5-oxo-2-pyrrolidinyl)methyl]amino}methyl)phenoxy]ethyl}-1-piperazinyl)carbonyl]phenyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.288274
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4726691
• LogD (pH = 7.4): 0.338438
• Log P: 1.3412164
• 摩尔折射率: 150.9081 cm^3
• 极化性: 58.009518 Å^3
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.77
• LOG S: -2.09
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 10