8-[(5-ethylpyridin-2-yl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 647429
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1ncc(cc1)CC)CC2)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)Cc1ccc(cn1)CC
• InChI: InChI=1S/C20H31N3O2/c1-3-9-23-15-20(12-18(23)19(24)25)7-10-22(11-8-20)14-17-6-5-16(4-2)13-21-17/h5-6,13,18H,3-4,7-12,14-15H2,1-2H3,(H,24,25)
• InChIKey: BNWHRXKFSJRGRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-ethylpyridin-2-yl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-[(5-ethylpyridin-2-yl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[(5-ethyl-2-pyridinyl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.6175368
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5679555
• LogD (pH = 7.4): -0.7933544
• Log P: -0.08662397
• 摩尔折射率: 99.6019 cm^3
• 极化性: 39.07818 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.17
• LOG S: -4.34
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6