1-[(2S,4R)-1-[(2-methoxynaphthalen-1-yl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carbonyl]azepane

• ChemBase编号: 559558
• 分子式: C24H30N6O2
• 平均质量: 434.534
• 单一同位素质量: 434.24302423
• SMILES: N1([C@H](C(=O)N2CCCCCC2)C[C@@H](n2nnnc2)C1)Cc1c2c(ccc1OC)cccc2
• Canonical SMILES: COc1ccc2c(c1CN1C[C@@H](C[C@H]1C(=O)N1CCCCCC1)n1cnnn1)cccc2
• InChI: InChI=1S/C24H30N6O2/c1-32-23-11-10-18-8-4-5-9-20(18)21(23)16-29-15-19(30-17-25-26-27-30)14-22(29)24(31)28-12-6-2-3-7-13-28/h4-5,8-11,17,19,22H,2-3,6-7,12-16H2,1H3/t19-,22+/m1/s1
• InChIKey: MZGDUTICXSGMKQ-KNQAVFIVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,4R)-1-[(2-methoxynaphthalen-1-yl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carbonyl]azepane
• IUPAC传统名: 1-[(2S,4R)-1-[(2-methoxynaphthalen-1-yl)methyl]-4-(1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carbonyl]azepane
• 别名: 1-[(4R)-1-[(2-methoxy-1-naphthyl)methyl]-4-(1H-tetrazol-1-yl)-L-prolyl]azepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.48341513
• LogD (pH = 7.4): 2.1315675
• Log P: 2.5011206
• 摩尔折射率: 135.8348 cm^3
• 极化性: 48.37677 Å^3
• 极化表面积: 76.38 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: 7
• 质子供体: 0
• Log P: 3.68
• LOG S: -2.25
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4