3-methyl-8-(3-methyl-1-benzothiophene-2-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 399033
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: c1(sc2c(c1C)cccc2)C(=O)N1CCC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: O=C1OC2(CN1C)CCCN(CC2)C(=O)c1sc2c(c1C)cccc2
• InChI: InChI=1S/C19H22N2O3S/c1-13-14-6-3-4-7-15(14)25-16(13)17(22)21-10-5-8-19(9-11-21)12-20(2)18(23)24-19/h3-4,6-7H,5,8-12H2,1-2H3
• InChIKey: VFWYNUOASQNMFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-(3-methyl-1-benzothiophene-2-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 3-methyl-8-(3-methyl-1-benzothiophene-2-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 3-methyl-8-[(3-methyl-1-benzothien-2-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9357219
• LogD (pH = 7.4): 2.9357219
• Log P: 2.9357219
• 摩尔折射率: 97.0063 cm^3
• 极化性: 38.12484 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.32
• LOG S: -4.65
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 1