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

• ChemBase编号: 585489
• 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)NCc1c2c(ccc1)cccc2)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@H](C[C@H]1C(=O)NC(C)C)NCc1cccc2c1cccc2
• InChI: InChI=1S/C27H40N4O/c1-4-14-30-15-12-24(13-16-30)31-19-23(17-26(31)27(32)29-20(2)3)28-18-22-10-7-9-21-8-5-6-11-25(21)22/h5-11,20,23-24,26,28H,4,12-19H2,1-3H3,(H,29,32)/t23-,26-/m0/s1
• InChIKey: WKQLSYVKKRLUNS-OZXSUGGESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.659654
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3084114
• LogD (pH = 7.4): -0.9913689
• Log P: 3.2741103
• 摩尔折射率: 132.7818 cm^3
• 极化性: 53.55499 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: 4.14
• LOG S: -2.99
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 5