6-(cyclopropylmethoxy)-4-[2-(methylsulfanyl)acetyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one

• ChemBase编号: 423763
• 分子式: C19H31N3O4S
• 平均质量: 397.53214
• 单一同位素质量: 397.20352749
• SMILES: N1(CC(=O)N(CC(C1)OCC1CC1)CCCN1C(=O)CCC1)C(=O)CSC
• Canonical SMILES: CSCC(=O)N1CC(OCC2CC2)CN(C(=O)C1)CCCN1CCCC1=O
• InChI: InChI=1S/C19H31N3O4S/c1-27-14-19(25)22-11-16(26-13-15-5-6-15)10-21(18(24)12-22)9-3-8-20-7-2-4-17(20)23/h15-16H,2-14H2,1H3
• InChIKey: BIXGGGCMPLQJLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(cyclopropylmethoxy)-4-[2-(methylsulfanyl)acetyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-(cyclopropylmethoxy)-4-[2-(methylsulfanyl)acetyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• 别名: 6-(cyclopropylmethoxy)-4-[(methylthio)acetyl]-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.447157
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6966233
• LogD (pH = 7.4): -0.69662327
• Log P: -0.69662327
• 摩尔折射率: 105.1774 cm^3
• 极化性: 40.979576 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -0.55
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 8