7-(cyclopropylmethyl)-2-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 782238
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)Cc2sc(nc2C)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CC1)Cc1sc(nc1C)C
• InChI: InChI=1S/C19H27N3O2S/c1-13-16(25-14(2)20-13)10-17(23)22-9-7-19(12-22)6-3-8-21(18(19)24)11-15-4-5-15/h15H,3-12H2,1-2H3
• InChIKey: NMTUMZBNQSUAJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0276756
• LogD (pH = 7.4): 1.0295333
• Log P: 1.029557
• 摩尔折射率: 97.5608 cm^3
• 极化性: 37.667206 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.33
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4