4-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane-11-carbonyl}pyridin-2-amine

• ChemBase编号: 828813
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: N1(C(=O)c2cc(ncc2)N)CC2(N(CCC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)c1ccnc(c1)N
• InChI: InChI=1S/C17H27N5O/c1-20-10-5-17(6-11-20)13-22(9-3-8-21(17)2)16(23)14-4-7-19-15(18)12-14/h4,7,12H,3,5-6,8-11,13H2,1-2H3,(H2,18,19)
• InChIKey: ZJJSARPGQPTHRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane-11-carbonyl}pyridin-2-amine
• IUPAC传统名: 4-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane-11-carbonyl}pyridin-2-amine
• 别名: 4-[(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodec-11-yl)carbonyl]pyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.96036
• LogD (pH = 7.4): -2.211996
• Log P: -0.32324845
• 摩尔折射率: 94.043 cm^3
• 极化性: 35.2557 Å^3
• 极化表面积: 65.7 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: 1
• Log P: 0.61
• LOG S: -2.04
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 1