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

• ChemBase编号: 626817
• 分子式: C24H38N4O
• 平均质量: 398.58472
• 单一同位素质量: 398.30456186
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NC1CCN(CC1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)NC1CCN(CC1)C)CC
• InChI: InChI=1S/C24H38N4O/c1-4-27(5-2)24(29)23-16-21(25-20-10-12-26(3)13-11-20)17-28(23)22-14-18-8-6-7-9-19(18)15-22/h6-9,20-23,25H,4-5,10-17H2,1-3H3/t21-,23+/m1/s1
• InChIKey: MPQRASBYHFZLQX-GGAORHGYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5688481
• LogD (pH = 7.4): -0.83939403
• Log P: 1.957529
• 摩尔折射率: 120.0203 cm^3
• 极化性: 46.941208 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -1.17
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 4