8-(6-methylpyridine-3-carbonyl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 365933
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: N1(C(=O)c2cnc(cc2)C)CC2(CN(C(=O)CC2)CCc2ncccc2)CCC1
• Canonical SMILES: Cc1ccc(cn1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C23H28N4O2/c1-18-6-7-19(15-25-18)22(29)27-13-4-10-23(17-27)11-8-21(28)26(16-23)14-9-20-5-2-3-12-24-20/h2-3,5-7,12,15H,4,8-11,13-14,16-17H2,1H3
• InChIKey: HEFAURHPMPVILE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(6-methylpyridine-3-carbonyl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(6-methylpyridine-3-carbonyl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(6-methylpyridin-3-yl)carbonyl]-2-(2-pyridin-2-ylethyl)-2,8-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): 0.97799647
• LogD (pH = 7.4): 1.0497134
• Log P: 1.050672
• 摩尔折射率: 111.0054 cm^3
• 极化性: 42.73281 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.76
• LOG S: -1.41
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4