1-cyclopropanecarbonyl-4-[(1-methyl-1H-indol-5-yl)methyl]-1,4-diazepan-6-ol

• ChemBase编号: 794688
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(C(=O)C2CC2)CC(CN(Cc2cc3c(n(cc3)C)cc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C1CC1)Cc1ccc2c(c1)ccn2C
• InChI: InChI=1S/C19H25N3O2/c1-20-7-6-16-10-14(2-5-18(16)20)11-21-8-9-22(13-17(23)12-21)19(24)15-3-4-15/h2,5-7,10,15,17,23H,3-4,8-9,11-13H2,1H3
• InChIKey: KJIKKXIEJFZSDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-4-[(1-methyl-1H-indol-5-yl)methyl]-1,4-diazepan-6-ol
• IUPAC传统名: 1-cyclopropanecarbonyl-4-[(1-methylindol-5-yl)methyl]-1,4-diazepan-6-ol
• 别名: 1-(cyclopropylcarbonyl)-4-[(1-methyl-1H-indol-5-yl)methyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496644
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.67843914
• LogD (pH = 7.4): 1.0137514
• Log P: 1.4605558
• 摩尔折射率: 94.2669 cm^3
• 极化性: 37.606567 Å^3
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.66
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 3