4-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-1-(3-hydroxyphenyl)pyrrolidin-2-one

• ChemBase编号: 321258
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)CC(C(=O)N2CCN(C3CCCC3)CCC2)C1)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)N1CC(CC1=O)C(=O)N1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H29N3O3/c25-19-8-3-7-18(14-19)24-15-16(13-20(24)26)21(27)23-10-4-9-22(11-12-23)17-5-1-2-6-17/h3,7-8,14,16-17,25H,1-2,4-6,9-13,15H2
• InChIKey: QERYSNXWEFFPRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-1-(3-hydroxyphenyl)pyrrolidin-2-one
• IUPAC传统名: 4-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-1-(3-hydroxyphenyl)pyrrolidin-2-one
• 别名: 4-[(4-cyclopentyl-1,4-diazepan-1-yl)carbonyl]-1-(3-hydroxyphenyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 9.397158
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.884369
• LogD (pH = 7.4): -0.26548862
• Log P: 0.8099336
• 摩尔折射率: 103.9433 cm^3
• 极化性: 40.306286 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.4
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3