(3R,4S)-4-cyclopropyl-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]pyrrolidin-3-amine

• ChemBase编号: 639416
• 分子式: C15H18N6O
• 平均质量: 298.34302
• 单一同位素质量: 298.15420923
• SMILES: N1(C(=O)c2c(c3nnn[nH]3)cccc2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1ccccc1c1[nH]nnn1
• InChI: InChI=1S/C15H18N6O/c16-13-8-21(7-12(13)9-5-6-9)15(22)11-4-2-1-3-10(11)14-17-19-20-18-14/h1-4,9,12-13H,5-8,16H2,(H,17,18,19,20)/t12-,13+/m1/s1
• InChIKey: NYFOIXCRBDPXSA-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-[2-(1H-tetrazol-5-yl)benzoyl]pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 4.133257
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1122559
• LogD (pH = 7.4): -1.0954074
• Log P: -1.09539
• 摩尔折射率: 94.5722 cm^3
• 极化性: 31.470459 Å^3
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.61
• LOG S: -2.17
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 3