N-[3-(aminomethyl)phenyl]-7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane-3-carboxamide

• ChemBase编号: 349126
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: C(=O)(N1CCC2(N(CCCN(C2)C)C)CC1)Nc1cc(CN)ccc1
• Canonical SMILES: NCc1cccc(c1)NC(=O)N1CCC2(CC1)CN(C)CCCN2C
• InChI: InChI=1S/C19H31N5O/c1-22-9-4-10-23(2)19(15-22)7-11-24(12-8-19)18(25)21-17-6-3-5-16(13-17)14-20/h3,5-6,13H,4,7-12,14-15,20H2,1-2H3,(H,21,25)
• InChIKey: LNFSAXHYYVROCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(aminomethyl)phenyl]-7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane-3-carboxamide
• IUPAC传统名: N-[3-(aminomethyl)phenyl]-7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane-3-carboxamide
• 别名: N-[3-(aminomethyl)phenyl]-7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.339709
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -6.5715394
• LogD (pH = 7.4): -3.9223983
• Log P: 0.30818537
• 摩尔折射率: 104.1207 cm^3
• 极化性: 39.722504 Å^3
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.23
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 2