9-[(3-methylthiophen-2-yl)methyl]-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 792604
• 分子式: C22H29N3OS
• 平均质量: 383.55016
• 单一同位素质量: 383.20313356
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(ccs1)C)CC2)CCc1cnccc1
• Canonical SMILES: O=C1CCC2(CN1CCc1cccnc1)CCN(CC2)Cc1sccc1C
• InChI: InChI=1S/C22H29N3OS/c1-18-6-14-27-20(18)16-24-12-8-22(9-13-24)7-4-21(26)25(17-22)11-5-19-3-2-10-23-15-19/h2-3,6,10,14-15H,4-5,7-9,11-13,16-17H2,1H3
• InChIKey: HYKXXDYJQWIILC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(3-methylthiophen-2-yl)methyl]-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(3-methylthiophen-2-yl)methyl]-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3-methyl-2-thienyl)methyl]-2-(2-pyridin-3-ylethyl)-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): -0.4318003
• LogD (pH = 7.4): 1.0070183
• Log P: 3.0209506
• 摩尔折射率: 110.9046 cm^3
• 极化性: 42.804314 Å^3
• 极化表面积: 36.44 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: 2.79
• LOG S: -3.08
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5