4-(cyclopropylmethyl)-1-(4-methyl-1H-pyrrole-2-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 787916
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1(C(CN(C(=O)c2[nH]cc(c2)C)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)c1[nH]cc(c1)C)C
• InChI: InChI=1S/C18H27N3O2/c1-12(2)16-11-20(18(23)15-8-13(3)9-19-15)7-6-17(22)21(16)10-14-4-5-14/h8-9,12,14,16,19H,4-7,10-11H2,1-3H3
• InChIKey: RJKCINHZTRJGQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-(4-methyl-1H-pyrrole-2-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-(4-methyl-1H-pyrrole-2-carbonyl)-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-[(4-methyl-1H-pyrrol-2-yl)carbonyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.738176
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0530725
• LogD (pH = 7.4): 2.053073
• Log P: 2.053073
• 摩尔折射率: 90.3943 cm^3
• 极化性: 34.492706 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.04
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4