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

• ChemBase编号: 423781
• 分子式: C22H27N3O2S
• 平均质量: 397.53368
• 单一同位素质量: 397.18239812
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCc1cscc1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)Cc1ccccn1)CCc1cscc1
• InChI: InChI=1S/C22H27N3O2S/c26-20(5-4-18-7-14-28-16-18)24-12-9-22(10-13-24)8-6-21(27)25(17-22)15-19-3-1-2-11-23-19/h1-3,7,11,14,16H,4-6,8-10,12-13,15,17H2
• InChIKey: AHZRJVYKZVOJAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-2-ylmethyl)-9-[3-(thiophen-3-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(pyridin-2-ylmethyl)-9-[3-(thiophen-3-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(pyridin-2-ylmethyl)-9-[3-(3-thienyl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9315436
• LogD (pH = 7.4): 1.9490026
• Log P: 1.9492302
• 摩尔折射率: 109.7836 cm^3
• 极化性: 42.57666 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.98
• LOG S: -2.49
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5