5-{3-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-3-oxopropyl}-5-(naphthalen-2-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 389261
• 分子式: C28H31N3O4
• 平均质量: 473.56344
• 单一同位素质量: 473.23145649
• SMILES: C(=O)(N1CCN(C(=O)CCC2(NC(=O)CC2)Cc2cc3c(cc2)cccc3)CCC1)c1occc1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCCN(CC1)C(=O)c1ccco1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C28H31N3O4/c32-25-10-12-28(29-25,20-21-8-9-22-5-1-2-6-23(22)19-21)13-11-26(33)30-14-4-15-31(17-16-30)27(34)24-7-3-18-35-24/h1-3,5-9,18-19H,4,10-17,20H2,(H,29,32)
• InChIKey: JJTSNRKDLKDCNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-3-oxopropyl}-5-(naphthalen-2-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 5-{3-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-3-oxopropyl}-5-(naphthalen-2-ylmethyl)pyrrolidin-2-one
• 别名: 5-{3-[4-(2-furoyl)-1,4-diazepan-1-yl]-3-oxopropyl}-5-(2-naphthylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.301738
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0989985
• LogD (pH = 7.4): 2.098999
• Log P: 2.098999
• 摩尔折射率: 133.0382 cm^3
• 极化性: 52.023335 Å^3
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.47
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 6