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

• ChemBase编号: 635340
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: N1(C(=O)c2ccc(Cn3nnnc3)cc2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C16H20N6O/c17-15-9-21(8-14(15)12-5-6-12)16(23)13-3-1-11(2-4-13)7-22-10-18-19-20-22/h1-4,10,12,14-15H,5-9,17H2/t14-,15+/m1/s1
• InChIKey: QIVAOWZGTKQIFJ-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7053938
• LogD (pH = 7.4): -1.7008958
• Log P: 0.27358073
• 摩尔折射率: 99.2992 cm^3
• 极化性: 32.557564 Å^3
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.5
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 4