8-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 436041
• 分子式: C21H27N3O2S
• 平均质量: 385.52298
• 单一同位素质量: 385.18239812
• SMILES: C1(=O)N(CC(c2ccccc2)C)CC2(O1)CCN(Cc1c(ncs1)C)CC2
• Canonical SMILES: O=C1OC2(CN1CC(c1ccccc1)C)CCN(CC2)Cc1scnc1C
• InChI: InChI=1S/C21H27N3O2S/c1-16(18-6-4-3-5-7-18)12-24-14-21(26-20(24)25)8-10-23(11-9-21)13-19-17(2)22-15-27-19/h3-7,15-16H,8-14H2,1-2H3
• InChIKey: BBWQNOAADJFWLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2825598
• LogD (pH = 7.4): 2.0544026
• Log P: 2.8405874
• 摩尔折射率: 107.2904 cm^3
• 极化性: 41.68238 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 3.21
• LOG S: -3.74
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5