(3S)-1,3-dimethyl-4-{2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetyl}piperazin-2-one

• ChemBase编号: 645802
• 分子式: C14H23N7O2
• 平均质量: 321.37812
• 单一同位素质量: 321.19132301
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N1[C@H](C(=O)N(CC1)C)C
• Canonical SMILES: O=C(N1CCN(C(=O)[C@@H]1C)C)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C14H23N7O2/c1-11-14(23)18(2)7-8-20(11)13(22)10-21-12(15-16-17-21)9-19-5-3-4-6-19/h11H,3-10H2,1-2H3/t11-/m0/s1
• InChIKey: GDTFTPKGPNUMFV-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1,3-dimethyl-4-{2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetyl}piperazin-2-one
• IUPAC传统名: (3S)-1,3-dimethyl-4-{2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetyl}piperazin-2-one
• 别名: (3S)-1,3-dimethyl-4-{[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetyl}-2-piperazinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.4889772
• LogD (pH = 7.4): -1.6290109
• Log P: -1.5929027
• 摩尔折射率: 96.8706 cm^3
• 极化性: 31.913422 Å^3
• 极化表面积: 87.46 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: 7
• 质子供体: 0
• Log P: 0.52
• LOG S: 2.0
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4