N-[(1S,2R)-2-[(2,3-dihydro-1H-inden-2-yl)amino]cyclobutyl]-3-(dimethyl-1,2-oxazol-4-yl)propanamide

• ChemBase编号: 781900
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(c(onc1C)C)CCC(=O)N[C@@H]1[C@H](NC2Cc3c(C2)cccc3)CC1
• Canonical SMILES: O=C(N[C@H]1CC[C@H]1NC1Cc2c(C1)cccc2)CCc1c(C)noc1C
• InChI: InChI=1S/C21H27N3O2/c1-13-18(14(2)26-24-13)7-10-21(25)23-20-9-8-19(20)22-17-11-15-5-3-4-6-16(15)12-17/h3-6,17,19-20,22H,7-12H2,1-2H3,(H,23,25)/t19-,20+/m1/s1
• InChIKey: QDLQRQAJYJIYLV-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-[(2,3-dihydro-1H-inden-2-yl)amino]cyclobutyl]-3-(dimethyl-1,2-oxazol-4-yl)propanamide
• IUPAC传统名: N-[(1S,2R)-2-(2,3-dihydro-1H-inden-2-ylamino)cyclobutyl]-3-(dimethyl-1,2-oxazol-4-yl)propanamide
• 别名: N-[(1S*,2R*)-2-(2,3-dihydro-1H-inden-2-ylamino)cyclobutyl]-3-(3,5-dimethyl-4-isoxazolyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.348967
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7023921
• LogD (pH = 7.4): 0.5201242
• Log P: 2.4414911
• 摩尔折射率: 101.8219 cm^3
• 极化性: 38.96466 Å^3
• 极化表面积: 67.16 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: 1.79
• LOG S: -3.31
• 极化表面积: 67.16 Å^2
• 可自由旋转的化学键: 6