(2S,4R)-1-(naphthalen-1-ylmethyl)-N-(propan-2-yl)-4-[(1-propylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide

• ChemBase编号: 548427
• 分子式: C27H40N4O
• 平均质量: 436.6327
• 单一同位素质量: 436.32021192
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NC1CCN(CC1)CCC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCCN1CCC(CC1)N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)Cc1cccc2c1cccc2
• InChI: InChI=1S/C27H40N4O/c1-4-14-30-15-12-23(13-16-30)29-24-17-26(27(32)28-20(2)3)31(19-24)18-22-10-7-9-21-8-5-6-11-25(21)22/h5-11,20,23-24,26,29H,4,12-19H2,1-3H3,(H,28,32)/t24-,26+/m1/s1
• InChIKey: FCWCFDNLJRHHEH-RSXGOPAZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(naphthalen-1-ylmethyl)-N-(propan-2-yl)-4-[(1-propylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-isopropyl-1-(naphthalen-1-ylmethyl)-4-[(1-propylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide
• 别名: (4R)-N-isopropyl-1-(1-naphthylmethyl)-4-[(1-propyl-4-piperidinyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.733731
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5502617
• LogD (pH = 7.4): 0.12874532
• Log P: 3.2741103
• 摩尔折射率: 132.7818 cm^3
• 极化性: 53.554962 Å^3
• 极化表面积: 47.61 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: 2
• Log P: 3.96
• LOG S: -2.75
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 5