7-methyl-2-[(2-methyl-1-benzothiophen-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 680107
• 分子式: C19H24N2OS
• 平均质量: 328.47166
• 单一同位素质量: 328.1609344
• SMILES: c1(c(sc2c1cccc2)C)CN1CC2(C(=O)N(CCC2)C)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)Cc1c(C)sc2c1cccc2
• InChI: InChI=1S/C19H24N2OS/c1-14-16(15-6-3-4-7-17(15)23-14)12-21-11-9-19(13-21)8-5-10-20(2)18(19)22/h3-4,6-7H,5,8-13H2,1-2H3
• InChIKey: NNSJCJBBEUGGDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-[(2-methyl-1-benzothiophen-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-[(2-methyl-1-benzothiophen-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-[(2-methyl-1-benzothien-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.096716
• LogD (pH = 7.4): 0.4916753
• Log P: 3.3884373
• 摩尔折射率: 95.61 cm^3
• 极化性: 37.95519 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.61
• LOG S: -2.8
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2