9-(cyclopropylmethyl)-4-(3,6-dimethylpyrazin-2-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 765136
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: N1(c2nc(cnc2C)C)CC2(N(CC1)C)CCN(C(=O)CC2)CC1CC1
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C)C
• InChI: InChI=1S/C20H31N5O/c1-15-12-21-16(2)19(22-15)25-11-10-23(3)20(14-25)7-6-18(26)24(9-8-20)13-17-4-5-17/h12,17H,4-11,13-14H2,1-3H3
• InChIKey: YCHJSXHGNZCUOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-4-(3,6-dimethylpyrazin-2-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-4-(3,6-dimethylpyrazin-2-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-4-(3,6-dimethylpyrazin-2-yl)-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: 0
• LogD (pH = 5.5): -1.8785608
• LogD (pH = 7.4): -0.108744815
• Log P: 0.6468769
• 摩尔折射率: 103.2722 cm^3
• 极化性: 39.53738 Å^3
• 极化表面积: 52.57 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: 0
• Log P: 2.36
• LOG S: -3.82
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3