6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(1H-pyrazol-4-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 767287
• 分子式: C20H31N5O3
• 平均质量: 389.49184
• 单一同位素质量: 389.24268988
• SMILES: N1(C(=O)CN(Cc2c[nH]nc2)CC(C1)OCC1CC1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C1CN(CC(CN1CCCN1CCCC1=O)OCC1CC1)Cc1c[nH]nc1
• InChI: InChI=1S/C20H31N5O3/c26-19-3-1-6-24(19)7-2-8-25-13-18(28-15-16-4-5-16)12-23(14-20(25)27)11-17-9-21-22-10-17/h9-10,16,18H,1-8,11-15H2,(H,21,22)
• InChIKey: KCXKVHQMEZIHEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(1H-pyrazol-4-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(1H-pyrazol-4-ylmethyl)-1,4-diazepan-2-one
• 别名: 6-(cyclopropylmethoxy)-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-4-(1H-pyrazol-4-ylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 14.017935
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3413551
• LogD (pH = 7.4): -0.5391272
• Log P: -0.50843513
• 摩尔折射率: 106.726 cm^3
• 极化性: 40.92526 Å^3
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -0.58
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 9