2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-phenylacetic acid

• ChemBase编号: 714043
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(C(C(=O)O)c2ccccc2)CCN(C2CCCC2)CCC1
• Canonical SMILES: OC(=O)C(c1ccccc1)N1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C18H26N2O2/c21-18(22)17(15-7-2-1-3-8-15)20-12-6-11-19(13-14-20)16-9-4-5-10-16/h1-3,7-8,16-17H,4-6,9-14H2,(H,21,22)
• InChIKey: ZABFRDZJZAOOOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-phenylacetic acid
• IUPAC传统名: (4-cyclopentyl-1,4-diazepan-1-yl)(phenyl)acetic acid
• 别名: (4-cyclopentyl-1,4-diazepan-1-yl)(phenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.7004294
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.40940428
• LogD (pH = 7.4): 0.12171756
• Log P: 0.12932299
• 摩尔折射率: 87.7593 cm^3
• 极化性: 34.530083 Å^3
• 极化表面积: 43.78 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: 4
• 质子供体: 1
• Log P: 3.19
• LOG S: -6.2
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4