8-[4-(dimethylamino)butanoyl]-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 636777
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCCN(C)C)CCC2)Cc1ncccc1
• Canonical SMILES: CN(CCCC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccccn1)C
• InChI: InChI=1S/C21H32N4O2/c1-23(2)13-5-8-19(26)24-14-6-10-21(16-24)11-9-20(27)25(17-21)15-18-7-3-4-12-22-18/h3-4,7,12H,5-6,8-11,13-17H2,1-2H3
• InChIKey: ZXWFUGKQVHRZGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(dimethylamino)butanoyl]-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[4-(dimethylamino)butanoyl]-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[4-(dimethylamino)butanoyl]-2-(2-pyridinylmethyl)-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): -2.967958
• LogD (pH = 7.4): -1.7649807
• Log P: 0.46295962
• 摩尔折射率: 106.0843 cm^3
• 极化性: 41.378094 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.58
• LOG S: -1.11
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6