1-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 571650
• 分子式: C15H20N6O2
• 平均质量: 316.3583
• 单一同位素质量: 316.16477391
• SMILES: N1(C[C@@H]([C@H](C1)N)c1ccc(cc1)OC)C(=O)CCn1nnnc1
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)C(=O)CCn1cnnn1
• InChI: InChI=1S/C15H20N6O2/c1-23-12-4-2-11(3-5-12)13-8-20(9-14(13)16)15(22)6-7-21-10-17-18-19-21/h2-5,10,13-14H,6-9,16H2,1H3/t13-,14+/m1/s1
• InChIKey: DPSOVKAJYMJSAM-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: (3R*,4S*)-4-(4-methoxyphenyl)-1-[3-(1H-tetrazol-1-yl)propanoyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.5934348
• LogD (pH = 7.4): -2.2895486
• Log P: -0.6852084
• 摩尔折射率: 97.4252 cm^3
• 极化性: 32.436977 Å^3
• 极化表面积: 99.16 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: 6
• 质子供体: 1
• Log P: 0.16
• LOG S: -2.95
• 极化表面积: 99.16 Å^2
• 可自由旋转的化学键: 5