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

• ChemBase编号: 442284
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: N1(C(=O)c2ccc(Cn3nnnc3)cc2)C[C@@H]([C@H](C1)N)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C20H22N6O2/c1-28-17-4-2-3-16(9-17)18-11-25(12-19(18)21)20(27)15-7-5-14(6-8-15)10-26-13-22-23-24-26/h2-9,13,18-19H,10-12,21H2,1H3/t18-,19+/m1/s1
• InChIKey: STFPACMUJJACET-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.914124
• LogD (pH = 7.4): -0.578217
• Log P: 0.9818516
• 摩尔折射率: 118.51 cm^3
• 极化性: 39.862602 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: 0.51
• LOG S: -2.4
• 极化表面积: 99.16 Å^2
• 可自由旋转的化学键: 5