3-(4-aminopyridine-2-carbonyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 451138
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: C12(C(=O)NCCCN1C)CCN(C(=O)c1cc(N)ccn1)CC2
• Canonical SMILES: Nc1ccnc(c1)C(=O)N1CCC2(CC1)N(C)CCCNC2=O
• InChI: InChI=1S/C16H23N5O2/c1-20-8-2-6-19-15(23)16(20)4-9-21(10-5-16)14(22)13-11-12(17)3-7-18-13/h3,7,11H,2,4-6,8-10H2,1H3,(H2,17,18)(H,19,23)
• InChIKey: DKXWEUPRWKJENF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-aminopyridine-2-carbonyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 3-(4-aminopyridine-2-carbonyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 3-[(4-aminopyridin-2-yl)carbonyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 13.741394
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5825608
• LogD (pH = 7.4): -1.8152139
• Log P: -1.351405
• 摩尔折射率: 88.2921 cm^3
• 极化性: 33.126183 Å^3
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.13
• LOG S: -1.86
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 1