(2S,4R)-N-cycloheptyl-1-(3-methylbut-2-en-1-yl)-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 818454
• 分子式: C18H30N6O
• 平均质量: 346.4704
• 单一同位素质量: 346.24810961
• SMILES: n1(nnnc1)[C@@H]1C[C@H](N(C1)CC=C(C)C)C(=O)NC1CCCCCC1
• Canonical SMILES: CC(=CCN1C[C@@H](C[C@H]1C(=O)NC1CCCCCC1)n1cnnn1)C
• InChI: InChI=1S/C18H30N6O/c1-14(2)9-10-23-12-16(24-13-19-21-22-24)11-17(23)18(25)20-15-7-5-3-4-6-8-15/h9,13,15-17H,3-8,10-12H2,1-2H3,(H,20,25)/t16-,17+/m1/s1
• InChIKey: OCDIDHRCYZGBAO-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-cycloheptyl-1-(3-methylbut-2-en-1-yl)-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-cycloheptyl-1-(3-methylbut-2-en-1-yl)-4-(1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• 别名: (4R)-N-cycloheptyl-1-(3-methyl-2-buten-1-yl)-4-(1H-tetrazol-1-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.347057
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.45897922
• LogD (pH = 7.4): 1.8660989
• Log P: 2.0313165
• 摩尔折射率: 111.4025 cm^3
• 极化性: 37.74195 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.31
• LOG S: -3.18
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5