1-(cyclopropylmethyl)-4-(4-methyl-1H-pyrrole-2-carbonyl)-2-(propan-2-yl)-1,4-diazepane

• ChemBase编号: 654229
• 分子式: C18H29N3O
• 平均质量: 303.44236
• 单一同位素质量: 303.23106256
• SMILES: N1(C(=O)c2[nH]cc(c2)C)CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1[nH]cc(c1)C)C
• InChI: InChI=1S/C18H29N3O/c1-13(2)17-12-21(18(22)16-9-14(3)10-19-16)8-4-7-20(17)11-15-5-6-15/h9-10,13,15,17,19H,4-8,11-12H2,1-3H3
• InChIKey: WMJDMADFFSCPTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.738816
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.60121036
• LogD (pH = 7.4): 0.70648205
• Log P: 2.7762718
• 摩尔折射率: 90.8792 cm^3
• 极化性: 34.80463 Å^3
• 极化表面积: 39.34 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: 1.62
• LOG S: -2.8
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 4