methyl (2S,4R)-4-(dimethylamino)-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]pyrrolidine-2-carboxylate

• ChemBase编号: 404174
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)OC)Cc1c(cc2c(c1)CCC2)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cc2CCCc2cc1OC)N(C)C
• InChI: InChI=1S/C19H28N2O3/c1-20(2)16-10-17(19(22)24-4)21(12-16)11-15-8-13-6-5-7-14(13)9-18(15)23-3/h8-9,16-17H,5-7,10-12H2,1-4H3/t16-,17+/m1/s1
• InChIKey: PVDDILJTFJCRJH-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(dimethylamino)-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(dimethylamino)-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-4-(dimethylamino)-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]pyrrolidine-2-carboxylate

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.19
• LOG S: -3.34
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 0
• LogD (pH = 5.5): -0.51942945
• LogD (pH = 7.4): 1.1579406
• Log P: 2.5673368
• 摩尔折射率: 95.1298 cm^3
• 极化性: 37.14389 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4