1-(4-benzylpiperazine-1-carbonyl)-6-{[4-(pyrrolidin-1-yl)phenyl]methyl}-6-azaspiro[2.5]octane

• ChemBase编号: 333139
• 分子式: C30H40N4O
• 平均质量: 472.6648
• 单一同位素质量: 472.32021192
• SMILES: C1(C2(C1)CCN(Cc1ccc(N3CCCC3)cc1)CC2)C(=O)N1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1ccc(cc1)N1CCCC1)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C30H40N4O/c35-29(34-20-18-32(19-21-34)23-25-6-2-1-3-7-25)28-22-30(28)12-16-31(17-13-30)24-26-8-10-27(11-9-26)33-14-4-5-15-33/h1-3,6-11,28H,4-5,12-24H2
• InChIKey: KGESDJKPDPCJNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzylpiperazine-1-carbonyl)-6-{[4-(pyrrolidin-1-yl)phenyl]methyl}-6-azaspiro[2.5]octane
• IUPAC传统名: 1-(4-benzylpiperazine-1-carbonyl)-6-{[4-(pyrrolidin-1-yl)phenyl]methyl}-6-azaspiro[2.5]octane
• 别名: 1-[(4-benzyl-1-piperazinyl)carbonyl]-6-[4-(1-pyrrolidinyl)benzyl]-6-azaspiro[2.5]octane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8606893
• LogD (pH = 7.4): 2.1641624
• Log P: 3.8369372
• 摩尔折射率: 144.452 cm^3
• 极化性: 55.58451 Å^3
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.42
• LOG S: -3.65
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 6