4-(cyclopropylmethyl)-3-(propan-2-yl)-1-[2-(pyrrolidin-1-yl)acetyl]-1,4-diazepan-5-one

• ChemBase编号: 388102
• 分子式: C18H31N3O2
• 平均质量: 321.45764
• 单一同位素质量: 321.24162725
• SMILES: N1(C(CN(C(=O)CN2CCCC2)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)CN1CCCC1)C
• InChI: InChI=1S/C18H31N3O2/c1-14(2)16-12-20(18(23)13-19-8-3-4-9-19)10-7-17(22)21(16)11-15-5-6-15/h14-16H,3-13H2,1-2H3
• InChIKey: UAHBQZDZFQWAFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-3-(propan-2-yl)-1-[2-(pyrrolidin-1-yl)acetyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-[2-(pyrrolidin-1-yl)acetyl]-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-(pyrrolidin-1-ylacetyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3753655
• LogD (pH = 7.4): 0.37249097
• Log P: 0.9828879
• 摩尔折射率: 91.0163 cm^3
• 极化性: 35.6418 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.23
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5