1-methyl-3-phenyl-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 630988
• 分子式: C20H24N2OS
• 平均质量: 340.48236
• 单一同位素质量: 340.1609344
• SMILES: C1(=O)N(C2(CC1c1ccccc1)CCN(Cc1cscc1)CC2)C
• Canonical SMILES: O=C1C(CC2(N1C)CCN(CC2)Cc1cscc1)c1ccccc1
• InChI: InChI=1S/C20H24N2OS/c1-21-19(23)18(17-5-3-2-4-6-17)13-20(21)8-10-22(11-9-20)14-16-7-12-24-15-16/h2-7,12,15,18H,8-11,13-14H2,1H3
• InChIKey: JINGHQRPBWDXOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-phenyl-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 1-methyl-3-phenyl-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one
• 别名: 1-methyl-3-phenyl-8-(3-thienylmethyl)-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.11928797
• LogD (pH = 7.4): 1.6275079
• Log P: 2.776347
• 摩尔折射率: 98.8832 cm^3
• 极化性: 38.261105 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.24
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3