2-methyl-N-{3-[(pyridin-3-yl)amino]propyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 725008
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: N1(C(C(=O)NCCCNc2cnccc2)CC2(C1)CCNCC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)NCCCNc1cccnc1)CCNCC2
• InChI: InChI=1S/C18H29N5O/c1-23-14-18(5-10-19-11-6-18)12-16(23)17(24)22-9-3-8-21-15-4-2-7-20-13-15/h2,4,7,13,16,19,21H,3,5-6,8-12,14H2,1H3,(H,22,24)
• InChIKey: RVQPKPIWARRZMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{3-[(pyridin-3-yl)amino]propyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: 2-methyl-N-[3-(pyridin-3-ylamino)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: 2-methyl-N-[3-(3-pyridinylamino)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): -4.3162627
• Log P: -0.5775443
• 摩尔折射率: 97.1691 cm^3
• 极化性: 37.31421 Å^3
• 极化表面积: 69.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.590442
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -6.8643794

Provided by Chembridge

• Log P: -1.23
• LOG S: -1.88
• 极化表面积: 69.29 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 3