9-(1-methylazepane-2-carbonyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 390595
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C1N(C)CCCCC1)CC2)Cc1cnccc1
• Canonical SMILES: CN1CCCCCC1C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C23H34N4O2/c1-25-13-4-2-3-7-20(25)22(29)26-14-10-23(11-15-26)9-8-21(28)27(18-23)17-19-6-5-12-24-16-19/h5-6,12,16,20H,2-4,7-11,13-15,17-18H2,1H3
• InChIKey: PWALWENDJASCBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(1-methylazepane-2-carbonyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(1-methylazepane-2-carbonyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(1-methylazepan-2-yl)carbonyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7023879
• LogD (pH = 7.4): 0.12732168
• Log P: 1.2067974
• 摩尔折射率: 113.7944 cm^3
• 极化性: 44.331676 Å^3
• 极化表面积: 56.75 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: 1.32
• LOG S: -1.93
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3