6-(cyclopropylmethoxy)-4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one

• ChemBase编号: 861361
• 分子式: C25H35N3O6
• 平均质量: 473.5619
• 单一同位素质量: 473.25258586
• SMILES: N1(C(=O)CN(Cc2cc3c(c(c2)OC)OCO3)CC(C1)OCC1CC1)CCCN1C(=O)CCC1
• Canonical SMILES: COc1cc(CN2CC(OCC3CC3)CN(C(=O)C2)CCCN2CCCC2=O)cc2c1OCO2
• InChI: InChI=1S/C25H35N3O6/c1-31-21-10-19(11-22-25(21)34-17-33-22)12-26-13-20(32-16-18-5-6-18)14-28(24(30)15-26)9-3-8-27-7-2-4-23(27)29/h10-11,18,20H,2-9,12-17H2,1H3
• InChIKey: RIBUJKVVBHBTDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(cyclopropylmethoxy)-4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-(cyclopropylmethoxy)-4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• 别名: 6-(cyclopropylmethoxy)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.07184208
• LogD (pH = 7.4): 0.6299851
• Log P: 0.6529431
• 摩尔折射率: 125.2687 cm^3
• 极化性: 49.119606 Å^3
• 极化表面积: 80.78 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.95
• LOG S: 0.04
• 极化表面积: 80.78 Å^2
• 可自由旋转的化学键: 9