(3R,4S)-4-cyclopropyl-1-{1-[(4-phenylphenyl)methyl]-1H-1,2,3,4-tetrazol-5-yl}pyrrolidin-3-amine

• ChemBase编号: 670315
• 分子式: C21H24N6
• 平均质量: 360.45546
• 单一同位素质量: 360.2062448
• SMILES: c1(n(nnn1)Cc1ccc(c2ccccc2)cc1)N1C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)c1nnnn1Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C21H24N6/c22-20-14-26(13-19(20)18-10-11-18)21-23-24-25-27(21)12-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-9,18-20H,10-14,22H2/t19-,20+/m1/s1
• InChIKey: ATVZQDVYRLSJDS-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-{1-[(4-phenylphenyl)methyl]-1H-1,2,3,4-tetrazol-5-yl}pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-{1-[(4-phenylphenyl)methyl]-1,2,3,4-tetrazol-5-yl}pyrrolidin-3-amine
• 别名: (3R*,4S*)-1-[1-(biphenyl-4-ylmethyl)-1H-tetrazol-5-yl]-4-cyclopropylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40197048
• LogD (pH = 7.4): 1.0565815
• Log P: 3.4151075
• 摩尔折射率: 119.4655 cm^3
• 极化性: 41.80407 Å^3
• 极化表面积: 72.86 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: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -2.84
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 5