9-[2-(dimethylamino)propanoyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 592277
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C(N(C)C)C)CC2)Cc1ncccc1
• Canonical SMILES: CC(C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccccn1)N(C)C
• InChI: InChI=1S/C20H30N4O2/c1-16(22(2)3)19(26)23-12-9-20(10-13-23)8-7-18(25)24(15-20)14-17-6-4-5-11-21-17/h4-6,11,16H,7-10,12-15H2,1-3H3
• InChIKey: SFVUUERIUDUIMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(dimethylamino)propanoyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(dimethylamino)propanoyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(N,N-dimethylalanyl)-2-(pyridin-2-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): -1.9489555
• LogD (pH = 7.4): -0.19966693
• Log P: 0.35014245
• 摩尔折射率: 101.2778 cm^3
• 极化性: 39.53754 Å^3
• 极化表面积: 56.75 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: 0.42
• LOG S: -0.87
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4