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

• ChemBase编号: 541510
• 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)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CCCN1CCC(CC1)N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C27H40N4O/c1-4-13-30-14-11-24(12-15-30)29-25-17-26(27(32)28-20(2)3)31(19-25)18-21-9-10-22-7-5-6-8-23(22)16-21/h5-10,16,20,24-26,29H,4,11-15,17-19H2,1-3H3,(H,28,32)/t25-,26-/m0/s1
• InChIKey: UBEWDEMGIONAFO-UIOOFZCWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.689837
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3591363
• LogD (pH = 7.4): 0.22572118
• Log P: 3.2741103
• 摩尔折射率: 132.7818 cm^3
• 极化性: 53.554188 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: -3.21
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 5