9-[(5-methylthiophen-2-yl)methyl]-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 772441
• 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(Cc1sc(cc1)C)CC2)CCc1cnccc1
• Canonical SMILES: Cc1ccc(s1)CN1CCC2(CC1)CCC(=O)N(C2)CCc1cccnc1
• InChI: InChI=1S/C22H29N3OS/c1-18-4-5-20(27-18)16-24-13-9-22(10-14-24)8-6-21(26)25(17-22)12-7-19-3-2-11-23-15-19/h2-5,11,15H,6-10,12-14,16-17H2,1H3
• InChIKey: FNEZDRPMMHOKGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(5-methylthiophen-2-yl)methyl]-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(5-methylthiophen-2-yl)methyl]-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-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): -0.24326988
• LogD (pH = 7.4): 1.3093479
• Log P: 3.15339
• 摩尔折射率: 110.9197 cm^3
• 极化性: 42.807858 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