1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-methyl-3-(morpholin-4-yl)propan-1-one

• ChemBase编号: 567592
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: C(=O)(C(CN1CCOCC1)C)N1CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: CC(C(=O)N1CCCN(CC1)C1Cc2c(C1)cccc2)CN1CCOCC1
• InChI: InChI=1S/C22H33N3O2/c1-18(17-23-11-13-27-14-12-23)22(26)25-8-4-7-24(9-10-25)21-15-19-5-2-3-6-20(19)16-21/h2-3,5-6,18,21H,4,7-17H2,1H3
• InChIKey: WMYQIAGWKGVIDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-methyl-3-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-methyl-3-(morpholin-4-yl)propan-1-one
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[2-methyl-3-(4-morpholinyl)propanoyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9951816
• LogD (pH = 7.4): 0.35360524
• Log P: 1.8899301
• 摩尔折射率: 109.2996 cm^3
• 极化性: 42.40641 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.94
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4