2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-2-(thiophen-3-yl)acetic acid

• ChemBase编号: 330827
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(C(N2CCN(Cc3ncccc3)CCC2)C(=O)O)cscc1
• Canonical SMILES: OC(=O)C(c1cscc1)N1CCCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C17H21N3O2S/c21-17(22)16(14-5-11-23-13-14)20-8-3-7-19(9-10-20)12-15-4-1-2-6-18-15/h1-2,4-6,11,13,16H,3,7-10,12H2,(H,21,22)
• InChIKey: MJONMKPQNFGUCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-2-(thiophen-3-yl)acetic acid
• IUPAC传统名: [4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl](thiophen-3-yl)acetic acid
• 别名: [4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl](3-thienyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.012452
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8800565
• LogD (pH = 7.4): -0.8536346
• Log P: -0.8506384
• 摩尔折射率: 90.3854 cm^3
• 极化性: 35.24085 Å^3
• 极化表面积: 56.67 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: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.55
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5