7-(cyclopropylmethyl)-2-(2-methyl-1,3-thiazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 841975
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: c1(nc(sc1)C)C(=O)N1CC2(C(=O)N(CC3CC3)CCC2)CC1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C17H23N3O2S/c1-12-18-14(10-23-12)15(21)20-8-6-17(11-20)5-2-7-19(16(17)22)9-13-3-4-13/h10,13H,2-9,11H2,1H3
• InChIKey: RJFYTWGZSSKTTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-(2-methyl-1,3-thiazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(2-methyl-1,3-thiazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-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): 1.1714281
• LogD (pH = 7.4): 1.1714324
• Log P: 1.1714324
• 摩尔折射率: 88.7618 cm^3
• 极化性: 33.88712 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 0.81
• LOG S: -3.2
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3