9-(2-methoxyethyl)-1-methyl-4-(pyridin-3-ylmethyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 650155
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: C12(N(CCN(C1)Cc1cnccc1)C)CCN(C(=O)CC2)CCOC
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)Cc1cccnc1
• InChI: InChI=1S/C19H30N4O2/c1-21-10-11-22(15-17-4-3-8-20-14-17)16-19(21)6-5-18(24)23(9-7-19)12-13-25-2/h3-4,8,14H,5-7,9-13,15-16H2,1-2H3
• InChIKey: XWXLLMVRVUJIQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-methoxyethyl)-1-methyl-4-(pyridin-3-ylmethyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(2-methoxyethyl)-1-methyl-4-(pyridin-3-ylmethyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(2-methoxyethyl)-1-methyl-4-(pyridin-3-ylmethyl)-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): -3.0568216
• LogD (pH = 7.4): -1.3646181
• Log P: 0.013151573
• 摩尔折射率: 99.1482 cm^3
• 极化性: 38.70377 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.2
• LOG S: -1.57
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 5