4-(6-aminopyridine-3-carbonyl)-9-(cyclopropylmethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 793673
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: N1(C(=O)c2cnc(cc2)N)CC2(N(CC1)C)CCN(C(=O)CC2)CC1CC1
• Canonical SMILES: Nc1ccc(cn1)C(=O)N1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C20H29N5O2/c1-23-10-11-25(19(27)16-4-5-17(21)22-12-16)14-20(23)7-6-18(26)24(9-8-20)13-15-2-3-15/h4-5,12,15H,2-3,6-11,13-14H2,1H3,(H2,21,22)
• InChIKey: VOUSSFOAPKSCEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-aminopyridine-3-carbonyl)-9-(cyclopropylmethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(6-aminopyridine-3-carbonyl)-9-(cyclopropylmethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(6-aminopyridin-3-yl)carbonyl]-9-(cyclopropylmethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2080607
• LogD (pH = 7.4): -0.42862782
• Log P: -0.03716841
• 摩尔折射率: 105.3897 cm^3
• 极化性: 39.748554 Å^3
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.63
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 3