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

• ChemBase编号: 442906
• 分子式: C30H39N5O4
• 平均质量: 533.66176
• 单一同位素质量: 533.30020475
• SMILES: N1(C(=O)CCC1)c1cc(C(=O)N2CCN(CC2)CCOc2cc(CN(CC3NC(=O)CC3)C)ccc2)ccc1
• Canonical SMILES: O=C1CCC(N1)CN(Cc1cccc(c1)OCCN1CCN(CC1)C(=O)c1cccc(c1)N1CCCC1=O)C
• InChI: InChI=1S/C30H39N5O4/c1-32(22-25-10-11-28(36)31-25)21-23-5-2-8-27(19-23)39-18-17-33-13-15-34(16-14-33)30(38)24-6-3-7-26(20-24)35-12-4-9-29(35)37/h2-3,5-8,19-20,25H,4,9-18,21-22H2,1H3,(H,31,36)
• InChIKey: RLAYDVWRDQOCKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(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-[3-(4-{2-[3-({methyl[(5-oxopyrrolidin-2-yl)methyl]amino}methyl)phenoxy]ethyl}piperazine-1-carbonyl)phenyl]pyrrolidin-2-one
• 别名: 1-{3-[(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): -2.4565728
• LogD (pH = 7.4): 0.3406386
• Log P: 1.3412164
• 摩尔折射率: 150.9081 cm^3
• 极化性: 58.00969 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: -2.29
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 10