3-(2-methyl-1H-indol-1-yl)-N-[(1S,2R)-2-[(oxan-4-yl)amino]cyclobutyl]propanamide

• ChemBase编号: 456069
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)N[C@@H]1[C@H](NC2CCOCC2)CC1
• Canonical SMILES: O=C(N[C@H]1CC[C@H]1NC1CCOCC1)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C21H29N3O2/c1-15-14-16-4-2-3-5-20(16)24(15)11-8-21(25)23-19-7-6-18(19)22-17-9-12-26-13-10-17/h2-5,14,17-19,22H,6-13H2,1H3,(H,23,25)/t18-,19+/m1/s1
• InChIKey: GECNAMCCSKQZLW-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-1H-indol-1-yl)-N-[(1S,2R)-2-[(oxan-4-yl)amino]cyclobutyl]propanamide
• IUPAC传统名: 3-(2-methylindol-1-yl)-N-[(1S,2R)-2-(oxan-4-ylamino)cyclobutyl]propanamide
• 别名: 3-(2-methyl-1H-indol-1-yl)-N-[(1S*,2R*)-2-(tetrahydro-2H-pyran-4-ylamino)cyclobutyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.912759
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4421707
• LogD (pH = 7.4): -0.45974427
• Log P: 1.749089
• 摩尔折射率: 102.7751 cm^3
• 极化性: 41.37501 Å^3
• 极化表面积: 55.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.24
• 极化表面积: 55.29 Å^2
• 可自由旋转的化学键: 6