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

• ChemBase编号: 856261
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c1(c[nH]c2c1cccc2)CN1CC(=O)N(CC(C1)OC)CCCN1C(=O)CCC1
• Canonical SMILES: COC1CN(CC(=O)N(C1)CCCN1CCCC1=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H30N4O3/c1-29-18-14-24(13-17-12-23-20-7-3-2-6-19(17)20)16-22(28)26(15-18)11-5-10-25-9-4-8-21(25)27/h2-3,6-7,12,18,23H,4-5,8-11,13-16H2,1H3
• InChIKey: TZTFMRWPYPFORT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.972922
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4644365
• LogD (pH = 7.4): 0.16379218
• Log P: 0.5055656
• 摩尔折射率: 112.1831 cm^3
• 极化性: 44.485428 Å^3
• 极化表面积: 68.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -0.62
• 极化表面积: 68.88 Å^2
• 可自由旋转的化学键: 6