(3S,4R)-N,N-dimethyl-1-{4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 640291
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: N1(C(=O)c2ccc(Cn3nnnc3C)cc2)C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)C(=O)c1ccc(cc1)Cn1nnnc1C)C
• InChI: InChI=1S/C19H28N6O/c1-13(2)17-11-24(12-18(17)23(4)5)19(26)16-8-6-15(7-9-16)10-25-14(3)20-21-22-25/h6-9,13,17-18H,10-12H2,1-5H3/t17-,18+/m0/s1
• InChIKey: YGZZKJCJHNQVCD-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-1-{4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-4-isopropyl-N,N-dimethyl-1-{4-[(5-methyl-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}pyrrolidin-3-amine
• 别名: (3S*,4R*)-4-isopropyl-N,N-dimethyl-1-{4-[(5-methyl-1H-tetrazol-1-yl)methyl]benzoyl}pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5575855
• LogD (pH = 7.4): 0.0028454922
• Log P: 1.6759996
• 摩尔折射率: 115.6114 cm^3
• 极化性: 38.714367 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: 0.15
• LOG S: -3.24
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5