(2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-ethyl-4-[(1-methylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide

• ChemBase编号: 596448
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC1CCN(CC1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)NC1CCN(CC1)C
• InChI: InChI=1S/C22H34N4O/c1-3-23-22(27)21-14-19(24-18-8-10-25(2)11-9-18)15-26(21)20-12-16-6-4-5-7-17(16)13-20/h4-7,18-21,24H,3,8-15H2,1-2H3,(H,23,27)/t19-,21+/m1/s1
• InChIKey: UDUOQWIJWVRPKR-CTNGQTDRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-ethyl-4-[(1-methylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-ethyl-4-[(1-methylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide
• 别名: (4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-ethyl-4-[(1-methyl-4-piperidinyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.767963
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.9859464
• LogD (pH = 7.4): -1.3455741
• Log P: 1.3770449
• 摩尔折射率: 110.375 cm^3
• 极化性: 43.25181 Å^3
• 极化表面积: 47.61 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: 4
• 质子供体: 2
• Log P: 1.38
• LOG S: -1.74
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 4