(3E)-5,5-dimethyl-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]hex-3-enoic acid

• ChemBase编号: 616928
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C(=C\C(C)(C)C)/C(N1CCN(Cc2ncccc2)CCC1)C(=O)O
• Canonical SMILES: OC(=O)C(N1CCCN(CC1)Cc1ccccn1)/C=C/C(C)(C)C
• InChI: InChI=1S/C19H29N3O2/c1-19(2,3)9-8-17(18(23)24)22-12-6-11-21(13-14-22)15-16-7-4-5-10-20-16/h4-5,7-10,17H,6,11-15H2,1-3H3,(H,23,24)/b9-8+
• InChIKey: AFQJOSSXNIFBHH-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-5,5-dimethyl-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]hex-3-enoic acid
• IUPAC传统名: (3E)-5,5-dimethyl-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]hex-3-enoic acid
• 别名: (3E)-5,5-dimethyl-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]hex-3-enoic acid

理论计算性质

Provided by Chembridge

• Log P: 2.58
• LOG S: -4.59
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 97.1279 cm^3
• 极化性: 37.803524 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 1.0025648
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.24409378
• LogD (pH = 7.4): -0.20874901
• Log P: -0.20704554