(2S,4R)-1-[(3-chlorophenyl)methyl]-N,N-diethyl-4-[(1-ethylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide

• ChemBase编号: 456714
• 分子式: C23H37ClN4O
• 平均质量: 421.01908
• 单一同位素质量: 420.2655895
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NC1CCN(CC1)CC)Cc1cc(Cl)ccc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)Cl)NC1CCN(CC1)CC)CC
• InChI: InChI=1S/C23H37ClN4O/c1-4-26-12-10-20(11-13-26)25-21-15-22(23(29)27(5-2)6-3)28(17-21)16-18-8-7-9-19(24)14-18/h7-9,14,20-22,25H,4-6,10-13,15-17H2,1-3H3/t21-,22+/m1/s1
• InChIKey: YXWVYATVEXRWSI-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(3-chlorophenyl)methyl]-N,N-diethyl-4-[(1-ethylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(3-chlorophenyl)methyl]-N,N-diethyl-4-[(1-ethylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide
• 别名: (4R)-1-(3-chlorobenzyl)-N,N-diethyl-4-[(1-ethyl-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): -2.7165482
• LogD (pH = 7.4): -0.24355757
• Log P: 2.5300648
• 摩尔折射率: 121.8389 cm^3
• 极化性: 47.8265 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.62
• LOG S: -1.28
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 5