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

• ChemBase编号: 515838
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(Cc2c(C1)cccc2)CCC(=O)N[C@@H]1[C@H](NC2CCOCC2)CC1
• Canonical SMILES: O=C(N[C@H]1CC[C@H]1NC1CCOCC1)CCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H29N3O2/c24-20(7-10-23-13-15-3-1-2-4-16(15)14-23)22-19-6-5-18(19)21-17-8-11-25-12-9-17/h1-4,17-19,21H,5-14H2,(H,22,24)/t18-,19+/m1/s1
• InChIKey: WAJNCNHVVJAHPF-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.75184
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.6861067
• LogD (pH = 7.4): -1.946455
• Log P: 0.9197137
• 摩尔折射率: 98.7395 cm^3
• 极化性: 38.87073 Å^3
• 极化表面积: 53.6 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: 4
• 质子供体: 2
• Log P: 0.44
• LOG S: -2.08
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6