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

• ChemBase编号: 319304
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: n1nn(cn1)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)CCn1cnnn1
• InChI: InChI=1S/C17H22N6O/c24-17(7-8-23-11-18-21-22-23)20-16-6-5-15(16)19-14-9-12-3-1-2-4-13(12)10-14/h1-4,11,14-16,19H,5-10H2,(H,20,24)/t15-,16+/m1/s1
• InChIKey: KXXJCBLJMKKZLU-CVEARBPZSA-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-(1H-1,2,3,4-tetrazol-1-yl)propanamide
• IUPAC传统名: N-[(1S,2R)-2-(2,3-dihydro-1H-inden-2-ylamino)cyclobutyl]-3-(1,2,3,4-tetrazol-1-yl)propanamide
• 别名: N-[(1S*,2R*)-2-(2,3-dihydro-1H-inden-2-ylamino)cyclobutyl]-3-(1H-tetrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.376657
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3856702
• LogD (pH = 7.4): -1.1632066
• Log P: 0.7581593
• 摩尔折射率: 102.9907 cm^3
• 极化性: 34.536583 Å^3
• 极化表面积: 84.73 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: 5
• 质子供体: 2
• Log P: 0.38
• LOG S: -1.91
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6