9-methyl-3-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 357604
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: N1(C(=O)CCC2(CC1)CCN(Cc1ccncc1)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CCN(CC2)Cc1ccncc1
• InChI: InChI=1S/C17H25N3O/c1-19-11-6-17(5-2-16(19)21)7-12-20(13-8-17)14-15-3-9-18-10-4-15/h3-4,9-10H,2,5-8,11-14H2,1H3
• InChIKey: PZJPJFICPGZCRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methyl-3-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-methyl-3-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 9-methyl-3-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.150585
• LogD (pH = 7.4): -0.41998532
• Log P: 0.8701747
• 摩尔折射率: 84.3609 cm^3
• 极化性: 32.802925 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 0.68
• LOG S: -0.58
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2