3-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 633773
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)N1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(c1c(C)[nH]c2c1C(=O)CCC2)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C20H29N3O4/c1-14-17(18-15(21-14)5-4-6-16(18)24)19(25)23-9-10-27-13-20(26,12-23)11-22-7-2-3-8-22/h21,26H,2-13H2,1H3
• InChIKey: QKISLHAGOUVVCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 3-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one
• 别名: 3-{[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]carbonyl}-2-methyl-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 11.876932
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6419897
• LogD (pH = 7.4): -0.87393266
• Log P: 0.1220315
• 摩尔折射率: 103.6252 cm^3
• 极化性: 39.166473 Å^3
• 极化表面积: 85.87 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: 5
• 质子供体: 2
• Log P: -0.54
• LOG S: -3.13
• 极化表面积: 85.87 Å^2
• 可自由旋转的化学键: 3