1-(cyclopropylmethyl)-4-[(2E)-3-phenylprop-2-enoyl]-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 348391
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: N1(C(=O)/C=C/c2ccccc2)CC(C(=O)O)CN(CC2CC2)CC1
• Canonical SMILES: OC(=O)C1CN(CCN(C1)C(=O)/C=C/c1ccccc1)CC1CC1
• InChI: InChI=1S/C19H24N2O3/c22-18(9-8-15-4-2-1-3-5-15)21-11-10-20(12-16-6-7-16)13-17(14-21)19(23)24/h1-5,8-9,16-17H,6-7,10-14H2,(H,23,24)/b9-8+
• InChIKey: XXPXVZPIBUDRCA-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-[(2E)-3-phenylprop-2-enoyl]-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-(cyclopropylmethyl)-4-[(2E)-3-phenylprop-2-enoyl]-1,4-diazepane-6-carboxylic acid
• 别名: 1-(cyclopropylmethyl)-4-[(2E)-3-phenylprop-2-enoyl]-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4899518
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6603198
• LogD (pH = 7.4): -0.6648448
• Log P: -0.6581482
• 摩尔折射率: 93.5085 cm^3
• 极化性: 35.88778 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.52
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5