4-(cyclopropylmethyl)-1-{2-[methyl(piperidin-4-yl)amino]acetyl}-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 857922
• 分子式: C20H36N4O2
• 平均质量: 364.52544
• 单一同位素质量: 364.28382641
• SMILES: N1(C(CN(C(=O)CN(C2CCNCC2)C)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)CN(C1CCNCC1)C)C
• InChI: InChI=1S/C20H36N4O2/c1-15(2)18-13-23(11-8-19(25)24(18)12-16-4-5-16)20(26)14-22(3)17-6-9-21-10-7-17/h15-18,21H,4-14H2,1-3H3
• InChIKey: RWKCBGDSUADBOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.1323833
• LogD (pH = 7.4): -2.5362043
• Log P: 0.22084862
• 摩尔折射率: 103.6317 cm^3
• 极化性: 40.849953 Å^3
• 极化表面积: 55.89 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: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.12
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 6