4-(cyclopropylmethyl)-1-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 789060
• 分子式: C17H28N4OS
• 平均质量: 336.49542
• 单一同位素质量: 336.19838254
• SMILES: N1(C(=O)CCN(CC1C(C)C)Cc1nc(sc1)NC)CC1CC1
• Canonical SMILES: CNc1scc(n1)CN1CCC(=O)N(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C17H28N4OS/c1-12(2)15-10-20(9-14-11-23-17(18-3)19-14)7-6-16(22)21(15)8-13-4-5-13/h11-13,15H,4-10H2,1-3H3,(H,18,19)
• InChIKey: HLRBRMLOSJQUQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 16.687551
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.73465204
• LogD (pH = 7.4): 1.9772233
• Log P: 2.0804634
• 摩尔折射率: 94.741 cm^3
• 极化性: 36.300457 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.17
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6