1-(4-methyl-1,4-diazepane-1-carbonyl)-6-[(4-phenylphenyl)methyl]-6-azaspiro[2.5]octane

• ChemBase编号: 367818
• 分子式: C27H35N3O
• 平均质量: 417.5863
• 单一同位素质量: 417.27801276
• SMILES: C1(C2(C1)CCN(Cc1ccc(c3ccccc3)cc1)CC2)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)C1CC21CCN(CC2)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H35N3O/c1-28-14-5-15-30(19-18-28)26(31)25-20-27(25)12-16-29(17-13-27)21-22-8-10-24(11-9-22)23-6-3-2-4-7-23/h2-4,6-11,25H,5,12-21H2,1H3
• InChIKey: PWBZSIFTUWCORU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-1,4-diazepane-1-carbonyl)-6-[(4-phenylphenyl)methyl]-6-azaspiro[2.5]octane
• IUPAC传统名: 1-(4-methyl-1,4-diazepane-1-carbonyl)-6-[(4-phenylphenyl)methyl]-6-azaspiro[2.5]octane
• 别名: 6-(4-biphenylylmethyl)-1-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-6-azaspiro[2.5]octane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3092332
• LogD (pH = 7.4): 1.0389483
• Log P: 3.3058078
• 摩尔折射率: 127.8714 cm^3
• 极化性: 51.06101 Å^3
• 极化表面积: 26.79 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: 3.5
• LOG S: -2.64
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4