8-methyl-2-propyl-N-[2-(pyridin-4-yl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 331721
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: N1(C(C(=O)NCCc2ccncc2)CC2(C1)CCN(CC2)C)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)NCCc1ccncc1)CCN(CC2)C
• InChI: InChI=1S/C20H32N4O/c1-3-12-24-16-20(7-13-23(2)14-8-20)15-18(24)19(25)22-11-6-17-4-9-21-10-5-17/h4-5,9-10,18H,3,6-8,11-16H2,1-2H3,(H,22,25)
• InChIKey: TUOUQDHTWQQKQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-2-propyl-N-[2-(pyridin-4-yl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: 8-methyl-2-propyl-N-[2-(pyridin-4-yl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: 8-methyl-2-propyl-N-[2-(4-pyridinyl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.605347
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.251369
• LogD (pH = 7.4): -2.5458395
• Log P: 1.3635097
• 摩尔折射率: 101.9558 cm^3
• 极化性: 39.86103 Å^3
• 极化表面积: 48.47 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: 4
• 质子供体: 1
• Log P: 1.16
• LOG S: -1.4
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6