methyl (2S,4R)-4-(dimethylamino)-1-{[1-(prop-2-en-1-yl)-1H-1,3-benzodiazol-2-yl]methyl}pyrrolidine-2-carboxylate

• ChemBase编号: 390213
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(nc2c(n1CC=C)cccc2)CN1[C@@H](C[C@H](C1)N(C)C)C(=O)OC
• Canonical SMILES: C=CCn1c(CN2C[C@@H](C[C@H]2C(=O)OC)N(C)C)nc2c1cccc2
• InChI: InChI=1S/C19H26N4O2/c1-5-10-23-16-9-7-6-8-15(16)20-18(23)13-22-12-14(21(2)3)11-17(22)19(24)25-4/h5-9,14,17H,1,10-13H2,2-4H3/t14-,17+/m1/s1
• InChIKey: RVXFPEOFNXUAQT-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(dimethylamino)-1-{[1-(prop-2-en-1-yl)-1H-1,3-benzodiazol-2-yl]methyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(dimethylamino)-1-{[1-(prop-2-en-1-yl)-1,3-benzodiazol-2-yl]methyl}pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-1-[(1-allyl-1H-benzimidazol-2-yl)methyl]-4-(dimethylamino)pyrrolidine-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1365812
• LogD (pH = 7.4): 0.62330157
• Log P: 2.0316732
• 摩尔折射率: 98.0823 cm^3
• 极化性: 39.60188 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.48
• LOG S: -2.8
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7